N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 339722
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(C(=O)C1)CC=C)C)C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H23N3O2/c1-4-7-22-11-15(9-18(22)23)19(24)20-10-14-5-6-17-16(8-14)12(2)13(3)21-17/h4-6,8,15,21H,1,7,9-11H2,2-3H3,(H,20,24)
• InChIKey: KQXKCXCPPGJCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.766895
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7069198
• LogD (pH = 7.4): 1.7069198
• Log P: 1.7069198
• 摩尔折射率: 95.0121 cm^3
• 极化性: 37.077896 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 3.11
• LOG S: -3.5
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5