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

• ChemBase编号: 586384
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(ccc(c1)F)OC)CO
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2[C@](C1)(CO)COc1c2cccc1)F
• InChI: InChI=1S/C20H22FNO3/c1-24-18-7-6-15(21)8-14(18)9-22-10-17-16-4-2-3-5-19(16)25-13-20(17,11-22)12-23/h2-8,17,23H,9-13H2,1H3/t17-,20-/m1/s1
• InChIKey: YLAICBABEZOLGO-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(5-fluoro-2-methoxyphenyl)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-[(5-fluoro-2-methoxyphenyl)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-(5-fluoro-2-methoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030980732
• LogD (pH = 7.4): 1.7203149
• Log P: 2.3465848
• 摩尔折射率: 94.0089 cm^3
• 极化性: 36.273827 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.11
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4