(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 462747
• 分子式: C19H21NO7
• 平均质量: 375.37254
• 单一同位素质量: 375.13180202
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C19H21NO7/c1-24-14-6-4-5-11(17(14)26-3)12-9-20(10-13(12)19(22)23)18(21)15-7-8-16(25-2)27-15/h4-8,12-13H,9-10H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: MCZRABDZOYQHPL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-(5-methoxy-2-furoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9791605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29851118
• LogD (pH = 7.4): -1.9399124
• Log P: 1.2309884
• 摩尔折射率: 94.1571 cm^3
• 极化性: 36.30825 Å^3
• 极化表面积: 98.44 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: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.94
• 极化表面积: 98.44 Å^2
• 可自由旋转的化学键: 6