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

• ChemBase编号: 743457
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(C(=O)CC(C(=O)NC2(CC2)Cc2ccc(Cl)cc2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NC1(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN2O2/c21-16-7-5-14(6-8-16)12-20(9-10-20)22-19(25)15-11-18(24)23(13-15)17-3-1-2-4-17/h5-8,15,17H,1-4,9-13H2,(H,22,25)
• InChIKey: AFQVSHDDRZNXJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823303
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.800666
• LogD (pH = 7.4): 2.8006663
• Log P: 2.8006663
• 摩尔折射率: 97.6458 cm^3
• 极化性: 38.213055 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: 2.71
• LOG S: -4.15
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5