[(2S,6S)-4-{[4-(methylsulfanyl)phenyl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 622696
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1ccc(SC)cc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(cc1)SC)cccc3
• InChI: InChI=1S/C20H23NO2S/c1-24-16-8-6-15(7-9-16)10-21-11-18-17-4-2-3-5-19(17)23-14-20(18,12-21)13-22/h2-9,18,22H,10-14H2,1H3/t18-,20-/m1/s1
• InChIKey: BDDNSYSKMYTLIW-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[4-(methylsulfanyl)phenyl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-{[4-(methylsulfanyl)phenyl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[4-(methylthio)benzyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07109329
• LogD (pH = 7.4): 1.8122388
• Log P: 2.9897711
• 摩尔折射率: 100.0882 cm^3
• 极化性: 38.991154 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.47
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4