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

• ChemBase编号: 493175
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(Cc2c3ccn(c3ccc2)CC)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: CCn1ccc2c1cccc2CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H23N3O/c1-2-20-9-8-16-13(4-3-5-17(16)20)12-21-14-6-7-15(21)11-19-18(22)10-14/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: YZMILIZOYOXADQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3368075
• LogD (pH = 7.4): -0.16389953
• Log P: 2.0794249
• 摩尔折射率: 87.7478 cm^3
• 极化性: 35.167904 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.61
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3