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

• ChemBase编号: 735771
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(n2nccc2)ccc(c1)F)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cc(F)ccc1n1cccn1)cccc3
• InChI: InChI=1S/C22H22FN3O2/c23-17-6-7-20(26-9-3-8-24-26)16(10-17)11-25-12-19-18-4-1-2-5-21(18)28-15-22(19,13-25)14-27/h1-10,19,27H,11-15H2/t19-,22-/m1/s1
• InChIKey: NRFLJBVTRVJTAQ-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]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-(pyrazol-1-yl)phenyl]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-(1H-pyrazol-1-yl)benzyl]-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): -0.28914186
• LogD (pH = 7.4): 1.4613279
• Log P: 2.5900745
• 摩尔折射率: 105.9074 cm^3
• 极化性: 40.8229 Å^3
• 极化表面积: 50.52 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: 2.73
• LOG S: -3.29
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4