(3aR,5R,6S,7aS)-2-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 842075
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1C[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)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H29NO2/c1-18(2)14-4-3-11(15(18)7-14)8-19-9-12-5-16(20)17(21)6-13(12)10-19/h3,12-17,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17-/m0/s1
• InChIKey: ROLAUNLNIYDZEJ-DBWAAGBOSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-octahydroisoindole-5,6-diol
• 别名: (3aR,5R,6S,7aS)-2-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6565042
• LogD (pH = 7.4): 0.06420515
• Log P: 1.3291693
• 摩尔折射率: 85.1388 cm^3
• 极化性: 33.49083 Å^3
• 极化表面积: 43.7 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: 2.58
• LOG S: -2.52
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2