(2R,3R,6R)-3-phenyl-5-[2-(pyrrolidin-1-yl)benzoyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 727268
• 分子式: C26H31N3O
• 平均质量: 401.54384
• 单一同位素质量: 401.24671263
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C26H31N3O/c30-26(21-10-4-5-11-23(21)27-14-6-7-15-27)29-18-22(19-8-2-1-3-9-19)25-24(29)20-12-16-28(25)17-13-20/h1-5,8-11,20,22,24-25H,6-7,12-18H2/t22-,24+,25+/m0/s1
• InChIKey: KLVKTDQEUOXEKT-ICDZXHCJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-5-[2-(pyrrolidin-1-yl)benzoyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-phenyl-5-[2-(pyrrolidin-1-yl)benzoyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-phenyl-1-(2-pyrrolidin-1-ylbenzoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0109191
• LogD (pH = 7.4): 2.7834136
• Log P: 3.722058
• 摩尔折射率: 121.9477 cm^3
• 极化性: 46.462727 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.66
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3