(1S,5R)-3-[(1-methyl-1H-indol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 689146
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(c4c(c3)cccc4)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H26N4O/c1-25-21(12-17-6-2-3-8-22(17)25)16-26-13-18-9-10-20(15-26)27(23(18)28)14-19-7-4-5-11-24-19/h2-8,11-12,18,20H,9-10,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: NTSUKAZYDBEORI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-methyl-1H-indol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1-methylindol-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-methyl-1H-indol-2-yl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15710567
• LogD (pH = 7.4): 1.9107729
• Log P: 2.503024
• 摩尔折射率: 109.9396 cm^3
• 极化性: 43.867825 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: 2.1
• LOG S: -2.42
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4