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

• ChemBase ID: 863654
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CN1C(=O)CCCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C22H29N3O2/c26-19-8-4-5-11-24(19)15-20(27)25-14-18(16-6-2-1-3-7-16)22-21(25)17-9-12-23(22)13-10-17/h1-3,6-7,17-18,21-22H,4-5,8-15H2/t18-,21+,22+/m0/s1
• InChIKey: IISVLEGRZOBTOX-VLCRHTCISA-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}piperidin-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}piperidin-2-one
• Synonyms: 1-{2-oxo-2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]ethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.419966
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6618352
• LogD (pH = 7.4): 0.10132467
• Log P: 1.1440066
• Molar Refractivity: 104.5041 cm^3
• Polarizability: 40.82005 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: 2.34
• LOG S: -3.88
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3