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

• ChemBase编号: 411818
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(cc(c(c1)OC)OC)F)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cc(OC)c(cc1F)OC)cccc3
• InChI: InChI=1S/C21H24FNO4/c1-25-19-7-14(17(22)8-20(19)26-2)9-23-10-16-15-5-3-4-6-18(15)27-13-21(16,11-23)12-24/h3-8,16,24H,9-13H2,1-2H3/t16-,21-/m1/s1
• InChIKey: IHKJEVHNRLVLQG-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(2-fluoro-4,5-dimethoxyphenyl)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-fluoro-4,5-dimethoxyphenyl)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-fluoro-4,5-dimethoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07127281
• LogD (pH = 7.4): 1.7563992
• Log P: 2.1889133
• 摩尔折射率: 100.4721 cm^3
• 极化性: 38.808533 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.22
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5