1-cyclopentyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 566969
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CC(C(=O)N(CCn2ccc3c2cccc3)C)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H27N3O2/c1-22(12-13-23-11-10-16-6-2-5-9-19(16)23)21(26)17-14-20(25)24(15-17)18-7-3-4-8-18/h2,5-6,9-11,17-18H,3-4,7-8,12-15H2,1H3
• InChIKey: YDACFOTVOBLMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(indol-1-yl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.141989
• LogD (pH = 7.4): 2.141989
• Log P: 2.141989
• 摩尔折射率: 101.3415 cm^3
• 极化性: 40.434753 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 2.45
• LOG S: -3.87
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5