(1S,6R)-9-[2-(1H-indol-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 784432
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c21-16-8-12-5-6-13(10-19-16)20(12)17(22)7-11-9-18-15-4-2-1-3-14(11)15/h1-4,9,12-13,18H,5-8,10H2,(H,19,21)/t12-,13+/m1/s1
• InChIKey: LFAMJCNBKWEMAO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(1H-indol-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(1H-indol-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(1H-indol-3-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.522404
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8357017
• LogD (pH = 7.4): 0.83570176
• Log P: 0.83570176
• 摩尔折射率: 82.483 cm^3
• 极化性: 33.059013 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.01
• LOG S: -3.09
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2