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

• ChemBase编号: 830936
• 分子式: C19H19Cl2NO2
• 平均质量: 364.26566
• 单一同位素质量: 363.07928421
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(cc(cc1)Cl)Cl)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(cc1Cl)Cl)cccc3
• InChI: InChI=1S/C19H19Cl2NO2/c20-14-6-5-13(17(21)7-14)8-22-9-16-15-3-1-2-4-18(15)24-12-19(16,10-22)11-23/h1-7,16,23H,8-12H2/t16-,19-/m1/s1
• InChIKey: HEFOCVFQUHPSOY-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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-(2,4-dichlorobenzyl)-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): 1.610046
• LogD (pH = 7.4): 3.2337344
• Log P: 3.5696433
• 摩尔折射率: 96.9389 cm^3
• 极化性: 37.84019 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: 3.99
• LOG S: -4.25
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3