7-chloro-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 555572
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1(c(cc2c1c(Cl)ccc2)C(=O)NC1CC(=O)N(C1)CC(C)(C)C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C19H24ClN3O2/c1-19(2,3)11-23-10-13(9-16(23)24)21-18(25)15-8-12-6-5-7-14(20)17(12)22(15)4/h5-8,13H,9-11H2,1-4H3,(H,21,25)
• InChIKey: RCXXYNURLDHUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 7-chloro-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methylindole-2-carboxamide
• 别名: 7-chloro-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.983678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7599976
• LogD (pH = 7.4): 2.7599978
• Log P: 2.7599978
• 摩尔折射率: 98.9417 cm^3
• 极化性: 39.068085 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: 2.39
• LOG S: -3.88
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4