Chemical : (1S,2S)-N-Methyl-1-phenyl-1-{[(10R)-10-(trimethylsilyl)-9-borabicyclo[3.3.2]decan-9-yl]oxy}propan-2-amine
Casrn : 848618-13-3 |
MolName : (1S,2S)-N-Methyl-1-phenyl-1-{[(10R)-10-(trimethylsilyl)-9-borabicyclo[3.3.2]decan-9-yl]oxy}propan-2-amine |
MolecularFormula : C22H38NOBSi |
Smiles : C[C@@H]([C@H](c1ccccc1)OB(C1CCCC2CCC1)[C@H]2[Si](C)(C)C)NC |
InChI : InChI=1S/C22H38BNOSi/c1-17(24-2)21(18-11-7-6-8-12-18)25-23-20-15-9-13-19(14-10-16-20)22(23)26(3,4)5/h6-8,11-12,17,19-22,24H,9-10,13-16H2,1-5H3/t17-,19?,20?,21+,22-/m0/s1 |
InChIK : ZOZYQBFBLCMBTA-JRPFUZFTSA-N |
CanonicalSyTyLFy : 39fa60bf9d45541a |
TotalMolweight : 371.447 |
Molweight : 371.447 |
MonoisotopicMass : 371.281571 |
CLogP : 5.075 |
CLogS : -3.493 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 302.18 |
Relative PSA : 0.071017 |
PolarSurfaceArea : 21.26 |
Druglikeness : -56.788 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : unwanted atom |
Shape Index : 0.38462 |
Molecula Flexibility : 0.57227 |
Molecular Complexity : 0.80343 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 18 |
Symmetricatoms : 7 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
2 Click to Load Molecule - (1S,2S)-N-Methyl-1-phenyl-1-{[(10R)-10-(trimethylsilyl)-9-borabicyclo[3.3.2]decan-9-yl]oxy}propan-2-amine
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|