2-[4-(hydroxymethyl)phenyl]-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 675330
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c27-16-18-8-6-17(7-9-18)14-22(28)26-15-21(19-4-2-1-3-5-19)24-23(26)20-10-12-25(24)13-11-20/h1-9,20-21,23-24,27H,10-16H2/t21-,23+,24+/m0/s1
• InChIKey: PSFKVURVOBMRPD-QPTUXGOLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (4-{2-oxo-2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]ethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4222667
• LogD (pH = 7.4): 1.3350898
• Log P: 2.4210322
• 摩尔折射率: 110.8454 cm^3
• 极化性: 43.191708 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4