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

• ChemBase编号: 622337
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C20H28N2O3/c1-15-6-2-5-9-17(15)20(25)12-13-22(14-20)19(24)11-10-18(23)21-16-7-3-4-8-16/h2,5-6,9,16,25H,3-4,7-8,10-14H2,1H3,(H,21,23)
• InChIKey: FYSHSPMNKRDYGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.654223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4331248
• LogD (pH = 7.4): 1.4331247
• Log P: 1.4331249
• 摩尔折射率: 96.687 cm^3
• 极化性: 37.609856 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.52
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5