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

• ChemBase ID: 747093
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCn1ccccc1=O
• InChI: InChI=1S/C23H27N3O2/c27-20-8-4-5-12-24(20)15-11-21(28)26-16-19(17-6-2-1-3-7-17)23-22(26)18-9-13-25(23)14-10-18/h1-8,12,18-19,22-23H,9-11,13-16H2/t19-,22+,23+/m0/s1
• InChIKey: GAQGGSDBPAPNSV-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2955673
• LogD (pH = 7.4): 0.46424928
• Log P: 1.5329219
• Molar Refractivity: 110.3899 cm^3
• Polarizability: 42.180187 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.79
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4