3-hydroxy-3-(hydroxymethyl)-N-[4-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 578347
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N1CC(CC1)(O)CO)Nc1ccc(c2cc(ccc2)C)cc1
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C19H22N2O3/c1-14-3-2-4-16(11-14)15-5-7-17(8-6-15)20-18(23)21-10-9-19(24,12-21)13-22/h2-8,11,22,24H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: SGWTWMVUIULIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-(hydroxymethyl)-N-[4-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-hydroxy-3-(hydroxymethyl)-N-[4-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-hydroxy-3-(hydroxymethyl)-N-(3'-methylbiphenyl-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.138557
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9771761
• LogD (pH = 7.4): 1.9771754
• Log P: 1.9771761
• 摩尔折射率: 94.6093 cm^3
• 极化性: 36.928337 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.65
• LOG S: -2.99
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3