(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 662076
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: N1(C(=O)c2c(onc2CC)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H20N2O6/c1-3-14-17(10(2)27-20-14)18(22)21-7-12(13(8-21)19(23)24)11-4-5-15-16(6-11)26-9-25-15/h4-6,12-13H,3,7-9H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: OVKUPKFJVYVXAA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0584235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.119945675
• LogD (pH = 7.4): -1.5510721
• Log P: 1.5737107
• 摩尔折射率: 94.7003 cm^3
• 极化性: 35.710815 Å^3
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.85
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 4