2-(2-fluorophenyl)-1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethan-1-one

• ChemBase编号: 434805
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: [C@]12([C@@H](CN(C(=O)Cc3c(F)cccc3)C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C21H22FNO3/c22-18-7-3-1-5-15(18)9-20(25)23-11-17-12-26-19-8-4-2-6-16(19)10-21(17,13-23)14-24/h1-8,17,24H,9-14H2/t17-,21-/m0/s1
• InChIKey: JPOXJXHRBXXTIW-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-fluorophenyl)-1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]ethanone
• 别名: [(3aS*,10aS*)-2-[(2-fluorophenyl)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1712348
• LogD (pH = 7.4): 2.1712348
• Log P: 2.1712348
• 摩尔折射率: 96.5824 cm^3
• 极化性: 37.205463 Å^3
• 极化表面积: 49.77 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: 3.09
• LOG S: -4.43
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3