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

• ChemBase编号: 613094
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1ccc2c1cccc2)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c24-19-13-16(14-23(19)17-6-2-3-7-17)20(25)21-10-12-22-11-9-15-5-1-4-8-18(15)22/h1,4-5,8-9,11,16-17H,2-3,6-7,10,12-14H2,(H,21,25)
• InChIKey: FTUQHWRZJXNLHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8608465
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9183129
• LogD (pH = 7.4): 1.918313
• Log P: 1.918313
• 摩尔折射率: 96.4448 cm^3
• 极化性: 38.590782 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 2.15
• LOG S: -3.51
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5