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

• ChemBase编号: 604558
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc2n(c(=O)c1)cccc2O)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2)C(=O)O
• InChI: InChI=1S/C18H20N4O5/c1-11(23)21-7-12-6-20(9-18(12,10-21)17(26)27)8-13-5-15(25)22-4-2-3-14(24)16(22)19-13/h2-5,12,24H,6-10H2,1H3,(H,26,27)/t12-,18-/m1/s1
• InChIKey: GKPFCVQLBYFYEW-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-({9-hydroxy-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-hydroxy-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-hydroxy-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: 2.983517
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0867176
• LogD (pH = 7.4): -4.1555233
• Log P: -4.0880995
• 摩尔折射率: 97.9269 cm^3
• 极化性: 36.166477 Å^3
• 极化表面积: 113.75 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: 7
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.19
• 极化表面积: 115.45 Å^2
• 可自由旋转的化学键: 3