(1'S,2'R,6'R,8'S,9'R)-N'-[(1E)-(2-fluorophenyl)methylidene]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-carbohydrazide

• ChemBase编号: 186836
• 分子式: C25H31FN2O6
• 平均质量: 474.5218432
• 单一同位素质量: 474.21661494
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)N/N=C/c1c(F)cccc1)OC1(O2)CCCCC1
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3)N/N=C/c1ccccc1F
• InChI: InChI=1S/C25H31FN2O6/c26-17-10-4-3-9-16(17)15-27-28-22(29)20-18-19(32-24(31-18)11-5-1-6-12-24)21-23(30-20)34-25(33-21)13-7-2-8-14-25/h3-4,9-10,15,18-21,23H,1-2,5-8,11-14H2,(H,28,29)/b27-15+/t18-,19+,20+,21-,23-/m1/s1
• InChIKey: GPGJEJUNCOOXHD-HVXMHETLSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,6'R,8'S,9'R)-N'-[(1E)-(2-fluorophenyl)methylidene]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carbohydrazide
• IUPAC传统名: (1'S,2'R,6'R,8'S,9'R)-N'-[(1E)-(2-fluorophenyl)methylidene]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carbohydrazide

登记号

• PubChem SID: 164242746
• PubChem CID: 16396672

理论计算性质

• Acid pKa: 11.453
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.77676
• LogD (pH = 7.4): 4.776736
• Log P: 4.7767706
• 摩尔折射率: 118.8153 cm^3
• 极化性: 46.84947 Å^3
• 极化表面积: 87.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers (4:1)
• 分类: Rare Derivatives of Natural Compounds