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

• ChemBase编号: 394289
• 分子式: C19H20FNO2
• 平均质量: 313.3660032
• 单一同位素质量: 313.14780711
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(F)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccccc1F)cccc3
• InChI: InChI=1S/C19H20FNO2/c20-17-7-3-1-5-14(17)9-21-10-16-15-6-2-4-8-18(15)23-13-19(16,11-21)12-22/h1-8,16,22H,9-13H2/t16-,19-/m1/s1
• InChIKey: FOEZEUYCRUJZBY-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(2-fluorophenyl)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-[(2-fluorophenyl)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-(2-fluorobenzyl)-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): -0.14167428
• LogD (pH = 7.4): 1.6324366
• Log P: 2.504256
• 摩尔折射率: 87.5457 cm^3
• 极化性: 33.74654 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.9
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3