1,6-dimethyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 660016
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)NCCC(=O)N1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(c2)C(=O)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C18H23N3O2/c1-13-5-6-14-12-16(20(2)15(14)11-13)18(23)19-8-7-17(22)21-9-3-4-10-21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,19,23)
• InChIKey: OZOOTPNFKFFHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]indole-2-carboxamide
• 别名: 1,6-dimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.926788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5646256
• LogD (pH = 7.4): 1.5646257
• Log P: 1.5646257
• 摩尔折射率: 90.8756 cm^3
• 极化性: 35.263596 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.79
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4