(2R,3R,6R)-5-(1-methyl-1H-indole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 437546
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccccc2)N2CCC3CC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C25H27N3O/c1-26-15-21(19-9-5-6-10-22(19)26)25(29)28-16-20(17-7-3-2-4-8-17)24-23(28)18-11-13-27(24)14-12-18/h2-10,15,18,20,23-24H,11-14,16H2,1H3/t20-,23+,24+/m0/s1
• InChIKey: CEKXQQOXQQUIQE-TUACAJSNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(1-methyl-1H-indole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(1-methylindole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-methyl-1H-indol-3-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.69770473
• LogD (pH = 7.4): 2.4568036
• Log P: 3.5306547
• 摩尔折射率: 115.9613 cm^3
• 极化性: 45.69169 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.82
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2