(3S,4R)-4-(2-methylphenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 371203
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c2n(nc1CN1C[C@H]([C@H](c3c(C)cccc3)C1)C(=O)O)cccn2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C18H19N5O2/c1-12-5-2-3-6-13(12)14-9-22(10-15(14)17(24)25)11-16-20-18-19-7-4-8-23(18)21-16/h2-8,14-15H,9-11H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: ADBQBOAXHYHMHO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0142515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27416065
• LogD (pH = 7.4): -0.45794752
• Log P: -0.2743461
• 摩尔折射率: 104.893 cm^3
• 极化性: 35.245426 Å^3
• 极化表面积: 83.62 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: 1
• Log P: 1.74
• LOG S: -5.22
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4