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

• ChemBase编号: 425061
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O5/c1-10-13(6-20-11(2)21-10)18(23)22-7-14(15(8-22)19(24)25)12-3-4-16-17(5-12)27-9-26-16/h3-6,14-15H,7-9H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: CIVZIHKPOJQWEC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4148178
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1152846
• LogD (pH = 7.4): -2.4438872
• Log P: 0.7691536
• 摩尔折射率: 94.7704 cm^3
• 极化性: 36.055 Å^3
• 极化表面积: 101.85 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: 7
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.34
• 极化表面积: 101.85 Å^2
• 可自由旋转的化学键: 3