1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-one

• ChemBase编号: 500887
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)C[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)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H25NO3/c19-15-5-13-8-18(9-14(13)6-16(15)20)17(21)7-12-4-10-1-2-11(12)3-10/h1-2,10-16,19-20H,3-9H2/t10-,11+,12+,13-,14+,15+,16-/m1/s1
• InChIKey: PSMZVXXOBFIGKA-XTMURGSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-one
• IUPAC传统名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethanone
• 别名: (3aR*,5R*,6S*,7aS*)-2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12251984
• LogD (pH = 7.4): 0.12252172
• Log P: 0.122521885
• 摩尔折射率: 80.7622 cm^3
• 极化性: 31.343155 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.08
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2