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

• ChemBase编号: 186788
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)N/N=C/c1c[nH]c3c1cccc3)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/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H33N3O6/c31-24(30-29-16-17-15-28-19-10-4-3-9-18(17)19)22-20-21(34-26(33-20)11-5-1-6-12-26)23-25(32-22)36-27(35-23)13-7-2-8-14-27/h3-4,9-10,15-16,20-23,25,28H,1-2,5-8,11-14H2,(H,30,31)/b29-16+/t20-,21+,22+,23-,25-/m1/s1
• InChIKey: RAQQAYSKOLXPNE-ZHCKMIPASA-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)-1H-indol-3-ylmethylidene]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)-1H-indol-3-ylmethylidene]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: 164242698
• PubChem CID: 16396661

理论计算性质

• Acid pKa: 11.456258
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.7327843
• LogD (pH = 7.4): 4.7327957
• Log P: 4.7328305
• 摩尔折射率: 129.6854 cm^3
• 极化性: 52.288624 Å^3
• 极化表面积: 103.4 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

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