(2S)-2-(hydroxymethyl)-N-[4-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 672727
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1ccc(c2cc(ccc2)C)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C19H22N2O2/c1-14-4-2-5-16(12-14)15-7-9-17(10-8-15)20-19(23)21-11-3-6-18(21)13-22/h2,4-5,7-10,12,18,22H,3,6,11,13H2,1H3,(H,20,23)/t18-/m0/s1
• InChIKey: RMZMZDFXXCCLCW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(hydroxymethyl)-N-[4-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(hydroxymethyl)-N-[4-(3-methylphenyl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-(hydroxymethyl)-N-(3'-methylbiphenyl-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.342142
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2608721
• LogD (pH = 7.4): 3.2608716
• Log P: 3.2608721
• 摩尔折射率: 93.072 cm^3
• 极化性: 36.331223 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3