4-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-cyclopentyl-4-oxobutanamide

• ChemBase编号: 625897
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O2/c20-17-8-4-3-7-16(17)14-11-12-22(13-14)19(24)10-9-18(23)21-15-5-1-2-6-15/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,21,23)
• InChIKey: HPFUIBAOXSYOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-cyclopentyl-4-oxobutanamide
• IUPAC传统名: 4-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-cyclopentyl-4-oxobutanamide
• 别名: 4-[3-(2-chlorophenyl)pyrrolidin-1-yl]-N-cyclopentyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.926849
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5219808
• LogD (pH = 7.4): 2.5219808
• Log P: 2.5219808
• 摩尔折射率: 95.1971 cm^3
• 极化性: 37.10098 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: 3.03
• LOG S: -4.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5