[(2S,6S)-11-methoxy-4-(4,4,4-trifluorobutyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 763002
• 分子式: C17H22F3NO3
• 平均质量: 345.3566896
• 单一同位素质量: 345.15517823
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CCCC(F)(F)F)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCCC(F)(F)F)ccc(c3)OC
• InChI: InChI=1S/C17H22F3NO3/c1-23-12-3-4-13-14-8-21(6-2-5-17(18,19)20)9-16(14,10-22)11-24-15(13)7-12/h3-4,7,14,22H,2,5-6,8-11H2,1H3/t14-,16-/m1/s1
• InChIKey: DQBWTPVYFQOULJ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6361865
• LogD (pH = 7.4): 1.1379249
• Log P: 1.9934702
• 摩尔折射率: 83.8368 cm^3
• 极化性: 31.842169 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.73
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6