6-(2-chlorophenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 841000
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(Cl)cccc2)c1)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C
• InChI: InChI=1S/C17H15ClN4O3/c1-20-14(11-4-2-3-5-12(11)18)9-21-8-13(19-15(21)17(20)25)16(24)22-6-10(23)7-22/h2-5,8-10,23H,6-7H2,1H3
• InChIKey: XYRBPOQZUNKGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-(3-hydroxyazetidine-1-carbonyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-chlorophenyl)-2-[(3-hydroxyazetidin-1-yl)carbonyl]-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.754456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7246611
• LogD (pH = 7.4): 0.7246611
• Log P: 0.7246611
• 摩尔折射率: 92.6483 cm^3
• 极化性: 34.508488 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.56
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 2