(2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 549677
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: N1[C@@H](C(=O)NCc2c(c(OC)ccc2)OC)C[C@H](C1)O
• Canonical SMILES: COc1c(CNC(=O)[C@H]2C[C@H](CN2)O)cccc1OC
• InChI: InChI=1S/C14H20N2O4/c1-19-12-5-3-4-9(13(12)20-2)7-16-14(18)11-6-10(17)8-15-11/h3-5,10-11,15,17H,6-8H2,1-2H3,(H,16,18)/t10-,11-/m1/s1
• InChIKey: DCZZYSPIQVQCHX-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-(2,3-dimethoxybenzyl)-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.564636
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5078425
• LogD (pH = 7.4): -2.1300275
• Log P: -0.418975
• 摩尔折射率: 73.6401 cm^3
• 极化性: 29.065968 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.02
• LOG S: -1.68
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5