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

• ChemBase编号: 493754
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H25N3O2/c1-13-4-6-16-9-19(21(3)18(16)8-13)20(25)23-11-15-5-7-17(23)12-22(10-15)14(2)24/h4,6,8-9,15,17H,5,7,10-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: RDAFPIHTFGEFCK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(1,6-dimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(1,6-dimethylindole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(1,6-dimethyl-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6711986
• LogD (pH = 7.4): 1.6711988
• Log P: 1.6711988
• 摩尔折射率: 97.9744 cm^3
• 极化性: 38.218517 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.49
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1