N-[3-(4-chlorophenyl)propyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 391053
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ccc(Cl)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c20-16-9-7-14(8-10-16)4-3-11-21-19(24)15-12-18(23)22(13-15)17-5-1-2-6-17/h7-10,15,17H,1-6,11-13H2,(H,21,24)
• InChIKey: PVHWDDMHEGYNFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.104869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8559015
• LogD (pH = 7.4): 2.8559017
• Log P: 2.8559017
• 摩尔折射率: 95.146 cm^3
• 极化性: 37.098362 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6