(3S,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 864294
• 分子式: C17H14ClN5O3
• 平均质量: 371.77776
• 单一同位素质量: 371.07851701
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H14ClN5O3/c18-11-5-20-17-21-14(9-23(17)6-11)15(24)22-7-12(13(8-22)16(25)26)10-2-1-3-19-4-10/h1-6,9,12-13H,7-8H2,(H,25,26)/t12-,13+/m0/s1
• InChIKey: PFABIWQFRRBWKK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4284434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.547358
• LogD (pH = 7.4): -3.062411
• Log P: -0.900456
• 摩尔折射率: 94.1308 cm^3
• 极化性: 34.967392 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: -0.01
• LOG S: -1.91
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3