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

• ChemBase编号: 618424
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCOCc1ccccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCOCc1ccccc1)cccc3
• InChI: InChI=1S/C21H25NO3/c23-15-21-14-22(10-11-24-13-17-6-2-1-3-7-17)12-19(21)18-8-4-5-9-20(18)25-16-21/h1-9,19,23H,10-16H2/t19-,21-/m1/s1
• InChIKey: GZUCLQSNLMPERW-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45444807
• LogD (pH = 7.4): 1.3131241
• Log P: 2.3145785
• 摩尔折射率: 98.3728 cm^3
• 极化性: 38.474285 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: 2.85
• LOG S: -3.1
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6