(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 836734
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)c2c([nH]cc2)C)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C19H22N2O5/c1-11-12(7-8-20-11)18(22)21-9-14(15(10-21)19(23)24)13-5-4-6-16(25-2)17(13)26-3/h4-8,14-15,20H,9-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: MDIRWEDLHOPVKJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.028951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.036858328
• LogD (pH = 7.4): -1.6236634
• Log P: 1.5185674
• 摩尔折射率: 95.9582 cm^3
• 极化性: 36.311672 Å^3
• 极化表面积: 91.86 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: 2
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 5