(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5,6-dimethylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 753251
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O5/c1-11-5-14(7-21-12(11)2)19(23)22-8-15(16(9-22)20(24)25)13-3-4-17-18(6-13)27-10-26-17/h3-7,15-16H,8-10H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: HRRGPFUEYZFHHJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5,6-dimethylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5,6-dimethylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(5,6-dimethylpyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.526524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28138527
• LogD (pH = 7.4): -1.7070678
• Log P: 0.3642162
• 摩尔折射率: 96.366 cm^3
• 极化性: 36.90269 Å^3
• 极化表面积: 88.96 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: 1
• Log P: 1.54
• LOG S: -3.2
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 3