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

• ChemBase编号: 571625
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19N5O3/c1-8-16-15-17-10(4-13(21)20(15)18-8)5-19-6-11(9-2-3-9)12(7-19)14(22)23/h4,9,11-12,21H,2-3,5-7H2,1H3,(H,22,23)/t11-,12+/m0/s1
• InChIKey: BTGIASVCSAMZQZ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.02
• LOG S: -3.57
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 92.9299 cm^3
• 极化性: 31.133745 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
• Acid pKa: 2.7151816
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.810099
• LogD (pH = 7.4): -1.9821892
• Log P: -1.810176