(3aR,6aR)-2-acetyl-5-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 437640
• 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)cccc2C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(=O)n2c(n1)c(C)ccc2)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-12-4-3-5-23-16(25)6-15(20-17(12)23)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: OXDMDTSPOHDZSA-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-({9-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-({9-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-[(9-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: 3.0290785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4449742
• LogD (pH = 7.4): -3.497178
• Log P: -3.4457417
• 摩尔折射率: 100.3166 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