1-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 689210
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(C1)(O)c1ccccc1C)C)C(=O)C
• InChI: InChI=1S/C20H24N2O3/c1-12-7-5-6-8-16(12)20(25)9-10-22(11-20)19(24)17-13(2)18(15(4)23)21-14(17)3/h5-8,21,25H,9-11H2,1-4H3
• InChIKey: QPKAORDRCDAVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.4383955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9615166
• LogD (pH = 7.4): 1.9615133
• Log P: 1.9615167
• 摩尔折射率: 98.5621 cm^3
• 极化性: 36.754417 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.93
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3