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

• ChemBase编号: 186887
• 分子式: C27H37N3O6
• 平均质量: 499.59918
• 单一同位素质量: 499.26823592
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)N/N=C/c1ccc(N(C)C)cc1)OC1(O2)CCCCC1
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3)N/N=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H37N3O6/c1-30(2)19-11-9-18(10-12-19)17-28-29-24(31)22-20-21(34-26(33-20)13-5-3-6-14-26)23-25(32-22)36-27(35-23)15-7-4-8-16-27/h9-12,17,20-23,25H,3-8,13-16H2,1-2H3,(H,29,31)/b28-17+/t20-,21+,22+,23-,25-/m1/s1
• InChIKey: ZPBQZICITOTQEU-RDBBVZKFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242797
• PubChem CID: 16396684

理论计算性质

• Acid pKa: 11.46347
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.998132
• LogD (pH = 7.4): 4.717683
• Log P: 4.7421126
• 摩尔折射率: 133.0275 cm^3
• 极化性: 51.937183 Å^3
• 极化表面积: 90.85 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

• 简要说明: Z/E Isomers (3:1)
• 分类: Rare Derivatives of Natural Compounds