1-{2-oxo-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethyl}azepan-2-one

• ChemBase ID: 840443
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CN1C(=O)CCCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CN1CCCCCC1=O
• InChI: InChI=1S/C23H31N3O2/c27-20-9-5-2-6-12-25(20)16-21(28)26-15-19(17-7-3-1-4-8-17)23-22(26)18-10-13-24(23)14-11-18/h1,3-4,7-8,18-19,22-23H,2,5-6,9-16H2/t19-,22+,23+/m0/s1
• InChIKey: FZGRRBLYDOBZKG-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}azepan-2-one
• Synonyms: 1-{2-oxo-2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]ethyl}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.419968
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2172666
• LogD (pH = 7.4): 0.5458933
• Log P: 1.5885754
• Molar Refractivity: 109.1051 cm^3
• Polarizability: 42.661713 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.46
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3