N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 832766
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(C(=O)NC2(CC2)Cc2ccc(cc2)C)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2/c1-13-5-7-15(8-6-13)12-18(9-10-18)19-17(22)14(2)20-11-3-4-16(20)21/h5-8,14H,3-4,9-12H2,1-2H3,(H,19,22)
• InChIKey: VEWWQXVCKKCVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.0234368
• Log P: 2.0234368
• 摩尔折射率: 85.9616 cm^3
• 极化性: 33.306877 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.419953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0234368

Provided by Chembridge

• Log P: 1.73
• LOG S: -2.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1