(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 657278
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CCc1cn(nc1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O4/c1-21-10-13(9-20-21)7-8-22-11-15(16(12-22)19(23)24)14-5-4-6-17(25-2)18(14)26-3/h4-6,9-10,15-16H,7-8,11-12H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: WOTJYBDDEVNCHB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.04058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.132666
• LogD (pH = 7.4): -1.1356465
• Log P: -1.1319206
• 摩尔折射率: 109.379 cm^3
• 极化性: 37.672035 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.92
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7