(3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 407849
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(C(=O)N3C[C@H]([C@@H](C3)c3ccccc3)C(=O)O)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-12-8-13(2)24-18(22-12)15(9-21-24)19(25)23-10-16(17(11-23)20(26)27)14-6-4-3-5-7-14/h3-9,16-17H,10-11H2,1-2H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: OKQPQJZUNGGSOP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6523645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28025213
• LogD (pH = 7.4): -1.759133
• Log P: 1.5651227
• 摩尔折射率: 110.5801 cm^3
• 极化性: 37.37187 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.32
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3