1-[4-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one

• ChemBase编号: 387757
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CC(C(C1)(C)C)(C)O)C)C(=O)C
• InChI: InChI=1S/C16H24N2O3/c1-9-12(10(2)17-13(9)11(3)19)14(20)18-7-15(4,5)16(6,21)8-18/h17,21H,7-8H2,1-6H3
• InChIKey: NDFFTJIGOSGHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0521052
• LogD (pH = 7.4): 1.052102
• Log P: 1.0521054
• 摩尔折射率: 82.4162 cm^3
• 极化性: 30.9431 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.96
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2