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

• ChemBase编号: 595406
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)c2n(ccc2)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)c1cccn1C
• InChI: InChI=1S/C19H22N2O5/c1-20-9-5-7-15(20)18(22)21-10-13(14(11-21)19(23)24)12-6-4-8-16(25-2)17(12)26-3/h4-9,13-14H,10-11H2,1-3H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: AGXMXGQEOYCEHR-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.005786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.041245855
• LogD (pH = 7.4): -1.6930596
• Log P: 1.4626832
• 摩尔折射率: 95.5827 cm^3
• 极化性: 36.30849 Å^3
• 极化表面积: 81.0 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: 1
• Log P: 0.29
• LOG S: -3.37
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5