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

• ChemBase编号: 483121
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C19H22N2O3/c1-24-16-10-8-14(9-11-16)17-6-2-3-7-18(17)20-19(23)21-12-4-5-15(21)13-22/h2-3,6-11,15,22H,4-5,12-13H2,1H3,(H,20,23)/t15-/m0/s1
• InChIKey: UBUIRMWSRHUHDO-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.763277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5897794
• LogD (pH = 7.4): 2.5897777
• Log P: 2.5897794
• 摩尔折射率: 94.494 cm^3
• 极化性: 37.065662 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4