2-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 777021
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C16H24N2O3/c1-9-5-17-13(10(2)16(9)21)8-18-6-11-3-14(19)15(20)4-12(11)7-18/h5,11-12,14-15,19-20H,3-4,6-8H2,1-2H3,(H,17,21)/t11-,12+,14-,15-/m0/s1
• InChIKey: BIKHFTDLDORSLU-NEBZKDRISA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.565528
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5701735
• LogD (pH = 7.4): -0.79658705
• Log P: 0.02829432
• 摩尔折射率: 82.3352 cm^3
• 极化性: 31.512632 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -0.12
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2