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

• ChemBase编号: 682342
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C18H19N5O3/c1-11-4-2-3-5-13(11)14-8-22(9-15(14)17(25)26)7-12-6-16(24)23-18(21-12)19-10-20-23/h2-6,10,14-15H,7-9H2,1H3,(H,25,26)(H,19,20,21)/t14-,15+/m0/s1
• InChIKey: OIPGTZZJWHASNG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9573295
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0560977
• LogD (pH = 7.4): -1.070637
• Log P: -1.0558308
• 摩尔折射率: 98.5453 cm^3
• 极化性: 35.763046 Å^3
• 极化表面积: 100.35 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: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -5.36
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 4