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

• ChemBase编号: 557786
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1c(SC)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccccc1SC)ccc(c3)OC
• InChI: InChI=1S/C21H25NO3S/c1-24-16-7-8-17-18-11-22(10-15-5-3-4-6-20(15)26-2)12-21(18,13-23)14-25-19(17)9-16/h3-9,18,23H,10-14H2,1-2H3/t18-,21-/m1/s1
• InChIKey: RKZMUDDBUIKGNJ-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-{[2-(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)-11-methoxy-4-{[2-(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*)-7-methoxy-2-[2-(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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22337979
• LogD (pH = 7.4): 1.4683838
• Log P: 2.8321
• 摩尔折射率: 106.5514 cm^3
• 极化性: 41.499123 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.52
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5