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

• ChemBase编号: 546460
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc2n(c(=O)c1)cccc2)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(=O)n2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-12(23)21-8-13-7-20(10-18(13,11-21)17(25)26)9-14-6-16(24)22-5-3-2-4-15(22)19-14/h2-6,13H,7-11H2,1H3,(H,25,26)/t13-,18-/m1/s1
• InChIKey: CQYNHQIJLBHNCX-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-({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-({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-[(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: 3.103216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.840136
• LogD (pH = 7.4): -3.887534
• Log P: -3.8406005
• 摩尔折射率: 95.9595 cm^3
• 极化性: 35.49952 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: 0.19
• LOG S: -3.27
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 3