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

• ChemBase编号: 583209
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N1CC(CC1)(O)CO)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)Nc1cccc(c1)c1ccccc1OC
• InChI: InChI=1S/C19H22N2O4/c1-25-17-8-3-2-7-16(17)14-5-4-6-15(11-14)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: ZYPOTXLTAMJOSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 0.55
• LOG S: -2.17

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.059359
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3060834
• LogD (pH = 7.4): 1.3060825
• Log P: 1.3060834
• 摩尔折射率: 96.0313 cm^3
• 极化性: 37.67986 Å^3
• 极化表面积: 82.03 Å^2