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

• ChemBase编号: 638964
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1nc2n(c1)cccn2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H18N4O3/c1-12-5-2-3-6-13(12)14-9-23(10-15(14)18(25)26)17(24)16-11-22-8-4-7-20-19(22)21-16/h2-8,11,14-15H,9-10H2,1H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: ZJDWSNGNLTVDIM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9306757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28914878
• LogD (pH = 7.4): -1.9101157
• Log P: 1.2877853
• 摩尔折射率: 96.5241 cm^3
• 极化性: 35.633232 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.6
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3