(3S,4R)-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 845140
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: Cc1cc2n(n1)c(=O)cc([nH]2)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-12-5-3-4-6-15(12)16-10-23(11-17(16)20(26)27)9-14-8-19(25)24-18(21-14)7-13(2)22-24/h3-8,16-17,21H,9-11H2,1-2H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: WDWFBPUVVNBXCE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1043184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8335999
• LogD (pH = 7.4): -0.84210634
• Log P: -0.83289
• 摩尔折射率: 103.7427 cm^3
• 极化性: 38.374714 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.56
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4