{4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenyl}methanol

• ChemBase编号: 774491
• 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)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H28N2O2/c1-16-2-6-18(7-3-16)21-14-26(22-19-10-12-25(13-11-19)23(21)22)24(28)20-8-4-17(15-27)5-9-20/h2-9,19,21-23,27H,10-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: RKXVTABYGCBEMK-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenyl}methanol
• IUPAC传统名: {4-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenyl}methanol
• 别名: (4-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.890985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2156849
• LogD (pH = 7.4): 1.9860044
• Log P: 2.9542882
• 摩尔折射率: 111.8352 cm^3
• 极化性: 42.89294 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3