(3aR,5S,6S,7aS)-2-{8-thiatricyclo[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: 775495
• 分子式: C21H23NO2S
• 平均质量: 353.47782
• 单一同位素质量: 353.14494998
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[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)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C21H23NO2S/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: KSXMUGZNMQCRRK-QXGSTGNESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-{8-thiatricyclo[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-thiatricyclo[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]thien-4-ylmethyl)octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47555348
• LogD (pH = 7.4): 0.42174265
• Log P: 2.9857826
• 摩尔折射率: 101.0901 cm^3
• 极化性: 41.94298 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: 2.81
• LOG S: -4.28
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2