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

• ChemBase编号: 374234
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)Cn2ccc3c2cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(17-26-12-10-19-5-1-2-7-22(19)26)27-14-18-8-9-21(27)16-25(13-18)15-20-6-3-4-11-24-20/h1-7,10-12,18,21H,8-9,13-17H2/t18-,21+/m0/s1
• InChIKey: UERMZOQAZFHKHV-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(indol-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-indol-1-ylacetyl)-3-(2-pyridinylmethyl)-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): 0.83249897
• LogD (pH = 7.4): 2.2492588
• Log P: 2.419555
• 摩尔折射率: 109.5464 cm^3
• 极化性: 43.95306 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4