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

• ChemBase编号: 570984
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(16-25-12-10-18-5-1-2-7-21(18)25)27-14-17-8-9-19(27)15-26(13-17)23(29)20-6-3-4-11-24-20/h1-7,10-12,17,19H,8-9,13-16H2/t17-,19+/m0/s1
• InChIKey: PUFOKZLSHGNGQJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)-1-[(1S,5R)-3-(pyridine-2-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-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-indol-1-ylacetyl)-3-(pyridin-2-ylcarbonyl)-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): 2.0805135
• LogD (pH = 7.4): 2.080529
• Log P: 2.0805292
• 摩尔折射率: 110.0257 cm^3
• 极化性: 43.3898 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: 1.9
• LOG S: -3.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3