(3aR,5S,6S,7aS)-2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 610512
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c12oc3c(c1cccc2CN1C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)cccc3
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C21H23NO3/c23-18-8-14-11-22(12-15(14)9-19(18)24)10-13-4-3-6-17-16-5-1-2-7-20(16)25-21(13)17/h1-7,14-15,18-19,23-24H,8-12H2/t14-,15+,18-,19-/m0/s1
• InChIKey: OUZRFTXSUDVJSZ-QXGSTGNESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-(dibenzo[b,d]furan-4-ylmethyl)octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2670114
• LogD (pH = 7.4): -0.35081646
• Log P: 2.1921763
• 摩尔折射率: 96.6845 cm^3
• 极化性: 40.152184 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 2.55
• LOG S: -3.94
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 2