(3S,4R)-4-(2-methoxyphenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 509638
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C18H17N5O4/c1-27-14-6-3-2-5-11(14)12-9-22(10-13(12)17(25)26)16(24)15-20-18-19-7-4-8-23(18)21-15/h2-8,12-13H,9-10H2,1H3,(H,25,26)/t12-,13+/m0/s1
• InChIKey: JDOCKHALOOSHAX-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.554058
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.47566018
• LogD (pH = 7.4): -1.9335828
• Log P: 1.4654485
• 摩尔折射率: 106.7943 cm^3
• 极化性: 35.574528 Å^3
• 极化表面积: 109.92 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: 7
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.31
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4