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

• ChemBase编号: 190286
• 分子式: C25H37NO7
• 平均质量: 463.56378
• 单一同位素质量: 463.25700253
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Nc1ccc(cc1)OCCCCCCC)OC(O2)(C)C
• Canonical SMILES: CCCCCCCOc1ccc(cc1)NC(=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/C25H37NO7/c1-6-7-8-9-10-15-28-17-13-11-16(12-14-17)26-22(27)20-18-19(31-24(2,3)30-18)21-23(29-20)33-25(4,5)32-21/h11-14,18-21,23H,6-10,15H2,1-5H3,(H,26,27)/t18-,19+,20+,21-,23-/m1/s1
• InChIKey: XDPZRTZZFOLITE-DLBZZEGUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246196
• PubChem CID: 16397485

理论计算性质

• Acid pKa: 11.508992
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.72682
• LogD (pH = 7.4): 4.7267866
• Log P: 4.72682
• 摩尔折射率: 122.6219 cm^3
• 极化性: 48.513794 Å^3
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 9
• 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