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

• ChemBase编号: 190299
• 分子式: C25H33NO7
• 平均质量: 459.53202
• 单一同位素质量: 459.2257024
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)Nc1c(OC)cccc1)OC1(O2)CCCCC1
• Canonical SMILES: COc1ccccc1NC(=O)[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C25H33NO7/c1-28-17-11-5-4-10-16(17)26-22(27)20-18-19(31-24(30-18)12-6-2-7-13-24)21-23(29-20)33-25(32-21)14-8-3-9-15-25/h4-5,10-11,18-21,23H,2-3,6-9,12-15H2,1H3,(H,26,27)/t18-,19+,20+,21-,23-/m1/s1
• InChIKey: XEDIDQHALWXMSD-DLBZZEGUSA-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-methoxyphenyl)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-methoxyphenyl)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: 164246209
• PubChem CID: 16397487

理论计算性质

• 质子供体: 1
• Acid pKa: 11.193862
• 质子受体: 7
• LogD (pH = 5.5): 4.5783925
• LogD (pH = 7.4): 4.5783253
• Log P: 4.578393
• 摩尔折射率: 118.4181 cm^3
• 极化性: 47.081333 Å^3
• 极化表面积: 84.48 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

• 分类: Derivatives & analogs of Natural Compounds