(3aR,5S,6S,7aS)-2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 842828
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C21H31NO4/c1-14(2)6-7-26-20-5-4-15(8-21(20)25-3)11-22-12-16-9-18(23)19(24)10-17(16)13-22/h4-6,8,16-19,23-24H,7,9-13H2,1-3H3/t16-,17+,18-,19-/m0/s1
• InChIKey: KKUZVHSWRHIVDG-RDGPPVDQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7557929
• LogD (pH = 7.4): 1.0059472
• Log P: 2.0600786
• 摩尔折射率: 103.5603 cm^3
• 极化性: 40.366833 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.77
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6