(1'S,2'R,6'R,8'S,9'R)-N'-[(1E)-(3-nitrophenyl)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: 198419
• 分子式: C25H31N3O8
• 平均质量: 501.52894
• 单一同位素质量: 501.21111497
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1)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/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C25H31N3O8/c29-22(27-26-15-16-8-7-9-17(14-16)28(30)31)20-18-19(34-24(33-18)10-3-1-4-11-24)21-23(32-20)36-25(35-21)12-5-2-6-13-25/h7-9,14-15,18-21,23H,1-6,10-13H2,(H,27,29)/b26-15+/t18-,19+,20+,21-,23-/m1/s1
• InChIKey: LODGWRLHSKDXBY-COKYKJFISA-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)-(3-nitrophenyl)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)-(3-nitrophenyl)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: 164254329
• PubChem CID: 52993845

理论计算性质

• Acid pKa: 11.462296
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 4.5740275
• LogD (pH = 7.4): 4.5740185
• Log P: 4.574053
• 摩尔折射率: 125.9236 cm^3
• 极化性: 49.08205 Å^3
• 极化表面积: 133.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Isomers (4:1)
• 分类: Rare Derivatives of Natural Compounds