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

• ChemBase编号: 464845
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-11-5-3-4-6-14(11)15-9-23(10-16(15)18(26)27)8-13-7-17(25)24-19(21-13)20-12(2)22-24/h3-7,15-16,25H,8-10H2,1-2H3,(H,26,27)/t15-,16+/m0/s1
• InChIKey: USWTTZFLDRVUNP-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9050858
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.40986335
• LogD (pH = 7.4): -0.54335755
• Log P: -0.4109231
• 摩尔折射率: 110.7187 cm^3
• 极化性: 37.636887 Å^3
• 极化表面积: 103.85 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: 2
• Log P: 1.24
• LOG S: -5.01
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4