2-(1H-indol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 741049
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Cn3ccc4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(16-25-12-9-18-3-1-2-4-21(18)25)27-14-17-5-6-20(27)15-26(13-17)23(29)19-7-10-24-11-8-19/h1-4,7-12,17,20H,5-6,13-16H2/t17-,20+/m0/s1
• InChIKey: BKMRLROKSYFRLY-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(indol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-indol-1-ylacetyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.691829
• LogD (pH = 7.4): 1.6946428
• Log P: 1.6946788
• 摩尔折射率: 110.3977 cm^3
• 极化性: 43.38412 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.52
• LOG S: -3.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3