(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

• ChemBase编号: 5279
• 分子式: C18H16F2O3
• 平均质量: 318.3146464
• 单一同位素质量: 318.10675081
• SMILES: c12c([C@H]3[C@@H]([C@@H](O2)c2ccc(cc2)O)CC(F)(F)C3)cc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CC(C2)(F)F)O
• InChI: InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
• InChIKey: QJSMFUTULGSHNQ-ZOBUZTSGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
• IUPAC传统名: (2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
• 别名: (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

登记号

• PubChem SID: 160968708; 99444109
• PubChem CID: 11197931

理论计算性质

JChem

• Acid pKa: 9.350486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5967712
• LogD (pH = 7.4): 3.5920098
• Log P: 3.596832
• 摩尔折射率: 81.0912 cm^3
• 极化性: 30.772459 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.78
• LOG S: -3.78
• 溶解度: 5.32e-02 g/l

详细说明

DrugBank - DB07638

Drug information: experimental