1,3,7-trimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 696633
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C24H27N3O2/c1-16-8-7-11-20-17(2)23(26(3)22(16)20)24(29)25-19-14-21(28)27(15-19)13-12-18-9-5-4-6-10-18/h4-11,19H,12-15H2,1-3H3,(H,25,29)
• InChIKey: AWZZVNZIGRMFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,3,7-trimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]indole-2-carboxamide
• 别名: 1,3,7-trimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.77899
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.573626
• LogD (pH = 7.4): 3.573626
• Log P: 3.573626
• 摩尔折射率: 115.4446 cm^3
• 极化性: 44.79911 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.73
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5