(3S,4R)-1-[(5-carboxyfuran-2-yl)methyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 548276
• 分子式: C19H21NO7
• 平均质量: 375.37254
• 单一同位素质量: 375.13180202
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1oc(C(=O)O)cc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H21NO7/c1-25-15-5-3-4-12(17(15)26-2)13-9-20(10-14(13)18(21)22)8-11-6-7-16(27-11)19(23)24/h3-7,13-14H,8-10H2,1-2H3,(H,21,22)(H,23,24)/t13-,14+/m0/s1
• InChIKey: FWTMBNYIBSQLJI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-carboxyfuran-2-yl)methyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-carboxyfuran-2-yl)methyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-carboxy-2-furyl)methyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.613809
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1561284
• LogD (pH = 7.4): -4.580582
• Log P: -1.4093255
• 摩尔折射率: 95.2452 cm^3
• 极化性: 36.62623 Å^3
• 极化表面积: 109.44 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: 8
• 质子供体: 2
• Log P: 1.22
• LOG S: -5.05
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 7