(3aR,6aS)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 435843
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: [C@]12([C@@H](CN(C(=O)c3n4c(nc3C)nccc4)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1c(C)nc2n1cccn2)C(=O)O
• InChI: InChI=1S/C15H15N5O4/c1-8-10(20-4-2-3-16-14(20)18-8)12(22)19-5-9-11(21)17-6-15(9,7-19)13(23)24/h2-4,9H,5-7H2,1H3,(H,17,21)(H,23,24)/t9-,15+/m0/s1
• InChIKey: GJQXQTVHHYMXAO-BJOHPYRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6494184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.326914
• LogD (pH = 7.4): -5.798477
• Log P: -2.5857565
• 摩尔折射率: 82.5765 cm^3
• 极化性: 30.367908 Å^3
• 极化表面积: 116.9 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: 6
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.28
• 极化表面积: 116.9 Å^2
• 可自由旋转的化学键: 2