Chemical : (2S)-1-{N-[(5R,7S)-3-Hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]glycyl}(2,5,5-~2~H_3_)pyrrolidine-2-carbonitrile
Casrn : 1217546-82-1 |
MolName : (2S)-1-{N-[(5R,7S)-3-Hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]glycyl}(2,5,5-~2~H_3_)pyrrolidine-2-carbonitrile |
MolecularFormula : C17H22N3O2D3 |
Smiles : [2H]C([2H])(CC[C@@]1([2H])C#N)N1C(CNC(C[C@@H](C1)C2)(C[C@H]1C1)CC12O)=O |
InChI : InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13-,14+,16?,17?/m1/s1/i3D2,14D |
InChIK : SYOKIDBDQMKNDQ-WNUGUTNCSA-N |
CanonicalSyTyLFy : 8e1a242a31bf9bd1 |
TotalMolweight : 306.423 |
Molweight : 306.423 |
MonoisotopicMass : 306.213202 |
CLogP : 0.5612 |
CLogS : -2.671 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 222.99 |
Relative PSA : 0.24535 |
PolarSurfaceArea : 76.36 |
Druglikeness : -1.8142 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.44 |
Molecula Flexibility : 0.45234 |
Molecular Complexity : 0.86153 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 8 |
Electronegative Atoms : 5 |
StereoCenters : 5 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 5 |
Sp3Atoms : 17 |
Symmetricatoms : 1 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
2 Click to Load Molecule - (2S)-1-{N-[(5R,7S)-3-Hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]glycyl}(2,5,5-~2~H_3_)pyrrolidine-2-carbonitrile
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