1-cyclopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 614216
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1(c2ccc(cc2)OC)CCCC1)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H28N2O3/c1-26-18-8-4-16(5-9-18)21(10-2-3-11-21)14-22-20(25)15-12-19(24)23(13-15)17-6-7-17/h4-5,8-9,15,17H,2-3,6-7,10-14H2,1H3,(H,22,25)
• InChIKey: MVISUVGWVIKFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.61075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9288647
• LogD (pH = 7.4): 1.9288648
• Log P: 1.9288648
• 摩尔折射率: 99.2709 cm^3
• 极化性: 38.859287 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6