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

• ChemBase编号: 189946
• 分子式: C31H45NO7
• 平均质量: 543.6915
• 单一同位素质量: 543.31960279
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)Nc1ccc(cc1)OCCCCCCC)OC1(O2)CCCCC1
• Canonical SMILES: CCCCCCCOc1ccc(cc1)NC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C31H45NO7/c1-2-3-4-5-12-21-34-23-15-13-22(14-16-23)32-28(33)26-24-25(37-30(36-24)17-8-6-9-18-30)27-29(35-26)39-31(38-27)19-10-7-11-20-31/h13-16,24-27,29H,2-12,17-21H2,1H3,(H,32,33)/t24-,25+,26+,27-,29-/m1/s1
• InChIKey: RLUWEDUUYKGLSD-YDDKNALCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245856
• PubChem CID: 16397394

理论计算性质

• Acid pKa: 11.5083065
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 7.2359977
• LogD (pH = 7.4): 7.2359643
• Log P: 7.235998
• 摩尔折射率: 146.0947 cm^3
• 极化性: 58.087025 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds