4-(4-chlorophenyl)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]butanamide

• ChemBase编号: 428915
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)CC(C1)CNC(=O)CCCc1ccc(Cl)cc1)C1CCCC1
• Canonical SMILES: O=C(NCC1CC(=O)N(C1)C1CCCC1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O2/c21-17-10-8-15(9-11-17)4-3-7-19(24)22-13-16-12-20(25)23(14-16)18-5-1-2-6-18/h8-11,16,18H,1-7,12-14H2,(H,22,24)
• InChIKey: KMQJPPPWDFQRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.230312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0081058
• LogD (pH = 7.4): 3.0081062
• Log P: 3.0081062
• 摩尔折射率: 99.6993 cm^3
• 极化性: 38.936596 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.47
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7