1-cyclopentyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 864732
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)CC(C(=O)NC2(CC2)Cc2c(C)cccc2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H28N2O2/c1-15-6-2-3-7-16(15)13-21(10-11-21)22-20(25)17-12-19(24)23(14-17)18-8-4-5-9-18/h2-3,6-7,17-18H,4-5,8-14H2,1H3,(H,22,25)
• InChIKey: CKFPLDHSDRVBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[1-(2-methylbenzyl)cyclopropyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.66054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.710043
• LogD (pH = 7.4): 2.710043
• Log P: 2.710043
• 摩尔折射率: 97.8822 cm^3
• 极化性: 38.103252 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5