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

• ChemBase编号: 190013
• 分子式: C26H35NO7
• 平均质量: 473.5586
• 单一同位素质量: 473.24135247
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)Nc1c(OCC)cccc1)OC1(O2)CCCCC1
• Canonical SMILES: CCOc1ccccc1NC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C26H35NO7/c1-2-29-18-12-6-5-11-17(18)27-23(28)21-19-20(32-25(31-19)13-7-3-8-14-25)22-24(30-21)34-26(33-22)15-9-4-10-16-26/h5-6,11-12,19-22,24H,2-4,7-10,13-16H2,1H3,(H,27,28)/t19-,20+,21+,22-,24-/m1/s1
• InChIKey: BRHCYBCSCYNYAA-KQWJERSKSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,6'R,8'S,9'R)-N-(2-ethoxyphenyl)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-(2-ethoxyphenyl)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: 164245923
• PubChem CID: 16397410

理论计算性质

• Acid pKa: 11.191214
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.9352
• LogD (pH = 7.4): 4.9351325
• Log P: 4.935201
• 摩尔折射率: 123.1667 cm^3
• 极化性: 48.913883 Å^3
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 4
• 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