3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 663006
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C17H19N3O5/c21-12-2-1-3-20-15(12)18-6-11(17(20)25)16(24)19-7-9-4-13(22)14(23)5-10(9)8-19/h1-3,6,9-10,13-14,21-23H,4-5,7-8H2/t9-,10+,13-,14-/m0/s1
• InChIKey: POCJFFQCFFZDHS-DJBIQUGXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.413268
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3816264
• LogD (pH = 7.4): -1.3857638
• Log P: -1.3815731
• 摩尔折射率: 89.5014 cm^3
• 极化性: 33.521206 Å^3
• 极化表面积: 113.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.84
• LOG S: -1.46
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 1