(3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 683210
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(c1nc2n(c1)cccn2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H15N5O3/c23-15(14-10-21-7-1-4-19-17(21)20-14)22-8-12(13(9-22)16(24)25)11-2-5-18-6-3-11/h1-7,10,12-13H,8-9H2,(H,24,25)/t12-,13+/m0/s1
• InChIKey: FPCAPEKRTZCNOI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5355911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0571969
• LogD (pH = 7.4): -3.5972574
• Log P: -1.5004975
• 摩尔折射率: 89.326 cm^3
• 极化性: 33.01163 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -0.85
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3