3,4,7-trimethyl-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-indole-2-carboxamide

• ChemBase编号: 679954
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C17H21N3O2/c1-9-5-6-10(2)14-13(9)11(3)15(19-14)16(21)18-12-7-8-20(4)17(12)22/h5-6,12,19H,7-8H2,1-4H3,(H,18,21)
• InChIKey: UCFINFCXPFOXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-(1-methyl-2-oxopyrrolidin-3-yl)-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-(1-methyl-2-oxo-3-pyrrolidinyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.2217
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8253733
• LogD (pH = 7.4): 1.8253733
• Log P: 1.8253734
• 摩尔折射率: 86.4626 cm^3
• 极化性: 33.347286 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.47
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2