1-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 517010
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC)C1CC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C21H27N3O2/c1-4-18-13(3)17-8-12(2)7-14(20(17)23-18)10-22-21(26)15-9-19(25)24(11-15)16-5-6-16/h7-8,15-16,23H,4-6,9-11H2,1-3H3,(H,22,26)
• InChIKey: JJKBVCKYSOYHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.777625
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4771783
• LogD (pH = 7.4): 2.4771783
• Log P: 2.4771783
• 摩尔折射率: 102.6258 cm^3
• 极化性: 40.192818 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: 2.17
• LOG S: -3.63
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5