(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 793113
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C(=O)CN2C(=O)CCC2)C1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H24N2O6/c1-26-15-6-3-5-12(18(15)27-2)13-9-21(10-14(13)19(24)25)17(23)11-20-8-4-7-16(20)22/h3,5-6,13-14H,4,7-11H2,1-2H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: RAPAKEFTKCIHQA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0060463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7733345
• LogD (pH = 7.4): -3.4252484
• Log P: -0.2696567
• 摩尔折射率: 95.9747 cm^3
• 极化性: 37.19789 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.35
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 6