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

• ChemBase编号: 578220
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C1CCOCC1)cccc3
• InChI: InChI=1S/C17H23NO3/c19-11-17-10-18(13-5-7-20-8-6-13)9-15(17)14-3-1-2-4-16(14)21-12-17/h1-4,13,15,19H,5-12H2/t15-,17-/m1/s1
• InChIKey: GSHSHQUFDWVRFW-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(oxan-4-yl)-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-(oxan-4-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(tetrahydro-2H-pyran-4-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8763158
• LogD (pH = 7.4): -2.1213534
• Log P: 0.598267
• 摩尔折射率: 81.1922 cm^3
• 极化性: 31.834581 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 3.19
• LOG S: -3.03
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2