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

• ChemBase编号: 523103
• 分子式: C19H19ClFNO2
• 平均质量: 347.8110632
• 单一同位素质量: 347.10883475
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(F)cccc1Cl)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1c(F)cccc1Cl)cccc3
• InChI: InChI=1S/C19H19ClFNO2/c20-16-5-3-6-17(21)14(16)8-22-9-15-13-4-1-2-7-18(13)24-12-19(15,10-22)11-23/h1-7,15,23H,8-12H2/t15-,19-/m1/s1
• InChIKey: RVJRDOBMXGHGCK-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(2-chloro-6-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-chloro-6-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-chloro-6-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): 1.1741366
• LogD (pH = 7.4): 2.786434
• Log P: 3.1083007
• 摩尔折射率: 92.3505 cm^3
• 极化性: 35.64125 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: 2.99
• LOG S: -3.28
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3