(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 773153
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19NO6/c1-11-6-13(2-4-16(11)22)19(23)21-8-14(15(9-21)20(24)25)12-3-5-17-18(7-12)27-10-26-17/h2-7,14-15,22H,8-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: SVYUDFDFWNSOIQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6333609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52417576
• LogD (pH = 7.4): -0.95934886
• Log P: 2.387554
• 摩尔折射率: 95.9123 cm^3
• 极化性: 36.649384 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.92
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3