[(2S,6S)-4-[(2,5-dimethylphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 397007
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(ccc(c1)C)C)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cc(C)ccc1C)cccc3
• InChI: InChI=1S/C21H25NO2/c1-15-7-8-16(2)17(9-15)10-22-11-19-18-5-3-4-6-20(18)24-14-21(19,12-22)13-23/h3-9,19,23H,10-14H2,1-2H3/t19-,21-/m1/s1
• InChIKey: LXOBMGJQWLULKB-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(2,5-dimethylphenyl)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-[(2,5-dimethylphenyl)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-(2,5-dimethylbenzyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.032287583
• LogD (pH = 7.4): 1.3955361
• Log P: 3.3883967
• 摩尔折射率: 97.4117 cm^3
• 极化性: 37.643085 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: 3.71
• LOG S: -3.72
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3