(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[2-(pentyloxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

• ChemBase编号: 189920
• 分子式: C23H33NO7
• 平均质量: 435.51062
• 单一同位素质量: 435.2257024
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1c(OCCCCC)cccc1)OC(O2)(C)C
• Canonical SMILES: CCCCCOc1ccccc1NC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C23H33NO7/c1-6-7-10-13-26-15-12-9-8-11-14(15)24-20(25)18-16-17(29-22(2,3)28-16)19-21(27-18)31-23(4,5)30-19/h8-9,11-12,16-19,21H,6-7,10,13H2,1-5H3,(H,24,25)/t16-,17+,18+,19-,21-/m1/s1
• InChIKey: HLGFEKDHPNYQTH-WVXKDWSHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[2-(pentyloxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide
• IUPAC传统名: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[2-(pentyloxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carboxamide

登记号

• PubChem SID: 164245830
• PubChem CID: 16397391

理论计算性质

• Acid pKa: 11.191364
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.837682
• LogD (pH = 7.4): 3.8376143
• Log P: 3.837683
• 摩尔折射率: 113.4199 cm^3
• 极化性: 44.849064 Å^3
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds