Chemical : (1S)-2-Oxobornane-10-sulphonic acid, compound with (S)-1'-benzyl-3-phenyl(3,4'-bipiperidine)-2,6-dione (1:1)
Casrn : 96507-71-0 |
MolName : (1S)-2-Oxobornane-10-sulphonic acid, compound with (S)-1'-benzyl-3-phenyl(3,4'-bipiperidine)-2,6-dione (1:1) |
MolecularFormula : C10H16O4S.C23H26N2O2 |
Smiles : CC(C)([C@H](CC1)C2)[C@]1(CS(O)(=O)=O)C2=O.O=C(CC[C@]1(C2CCN(Cc3ccccc3)CC2)c2ccccc2)NC1=O |
InChI : InChI=1S/C23H26N2O2.C10H16O4S/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-10,20H,11-17H2,(H,24,26,27);7H,3-6H2,1-2H3,(H,12,13,14)/t23-;7-,10-/m11/s1 |
InChIK : BRVFOSDWKGENNW-GLKYBNCWSA-N |
CanonicalSyTyLFy : da24d6b46aa8b3b0 |
TotalMolweight : 594.77 |
Molweight : 362.471 |
MonoisotopicMass : 362.199428 |
CLogP : 2.8361 |
CLogS : -3.873 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 282.51 |
Relative PSA : 0.14545 |
PolarSurfaceArea : 49.41 |
Druglikeness : 10.304 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51852 |
Molecula Flexibility : 0.4406 |
Molecular Complexity : 0.81243 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 6 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
2 Click to Load Molecule - (1S)-2-Oxobornane-10-sulphonic acid, compound with (S)-1'-benzyl-3-phenyl(3,4'-bipiperidine)-2,6-dione (1:1)
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