3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 528424
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)c(=O)[nH]c(cc1)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C15H20N2O4/c1-8-2-3-11(14(20)16-8)15(21)17-6-9-4-12(18)13(19)5-10(9)7-17/h2-3,9-10,12-13,18-19H,4-7H2,1H3,(H,16,20)/t9-,10+,12+,13-
• InChIKey: DDCNISLHDXRHRB-QZHINBJYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.751115
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.453883
• LogD (pH = 7.4): -1.4540517
• Log P: -1.4538804
• 摩尔折射率: 78.4693 cm^3
• 极化性: 29.407845 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: -1.79
• LOG S: -1.11
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 1