1-(4-fluorophenyl)-4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]butan-1-one

• ChemBase编号: 337561
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CCCC(=O)c1ccc(cc1)F)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCCC(=O)c1ccc(cc1)F)cccc3
• InChI: InChI=1S/C22H24FNO3/c23-17-9-7-16(8-10-17)20(26)5-3-11-24-12-19-18-4-1-2-6-21(18)27-15-22(19,13-24)14-25/h1-2,4,6-10,19,25H,3,5,11-15H2/t19-,22-/m1/s1
• InChIKey: YQVBSNGAMISBKZ-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]butan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]butan-1-one
• 别名: 1-(4-fluorophenyl)-4-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]butan-1-one

理论计算性质

JChem

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.961764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03721212
• LogD (pH = 7.4): 1.7355294
• Log P: 2.5376792
• 摩尔折射率: 102.2892 cm^3
• 极化性: 39.332787 Å^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.4