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

• ChemBase编号: 386913
• 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)Nc1cc(c2cc(OC)ccc2)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C19H22N2O3/c1-24-18-9-3-6-15(12-18)14-5-2-7-16(11-14)20-19(23)21-10-4-8-17(21)13-22/h2-3,5-7,9,11-12,17,22H,4,8,10,13H2,1H3,(H,20,23)/t17-/m0/s1
• InChIKey: XCGPISBBXRKLKW-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5897794
• LogD (pH = 7.4): 2.589779
• Log P: 2.5897794
• 摩尔折射率: 94.494 cm^3
• 极化性: 37.06589 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: 1.83
• LOG S: -3.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4