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

• ChemBase编号: 401422
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(c(OC)ccc2)OC)C(=O)O)c(oc(c1)C)C
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H23NO6/c1-11-8-14(12(2)27-11)19(22)21-9-15(16(10-21)20(23)24)13-6-5-7-17(25-3)18(13)26-4/h5-8,15-16H,9-10H2,1-4H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: KCIWNPYCKWLHFO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3302073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5821647
• LogD (pH = 7.4): -1.1623063
• Log P: 1.7784901
• 摩尔折射率: 98.8625 cm^3
• 极化性: 37.262367 Å^3
• 极化表面积: 89.21 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 5