(3aR,6aR)-2-acetyl-5-({7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 428935
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc2n(c(=O)c1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2n(c1)c(=O)cc(n2)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-12-3-4-16-20-15(5-17(25)23(16)6-12)9-21-7-14-8-22(13(2)24)11-19(14,10-21)18(26)27/h3-6,14H,7-11H2,1-2H3,(H,26,27)/t14-,19-/m1/s1
• InChIKey: OOBCRYZAPKSVQP-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-({7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-({7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1032171
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5967748
• LogD (pH = 7.4): -3.6441727
• Log P: -3.5972393
• 摩尔折射率: 100.2415 cm^3
• 极化性: 37.330353 Å^3
• 极化表面积: 93.52 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: 0.78
• LOG S: -2.57
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 3