7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N',N'-diphenylheptanehydrazide

• ChemBase编号: 189146
• 分子式: C32H44N2O3
• 平均质量: 504.70336
• 单一同位素质量: 504.33519328
• SMILES: N(NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](O)CCCCC)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NN(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C32H44N2O3/c1-2-3-8-19-29(35)24-22-26-23-25-31(36)30(26)20-13-4-5-14-21-32(37)33-34(27-15-9-6-10-16-27)28-17-11-7-12-18-28/h6-7,9-12,15-18,22,24,26,29-30,35H,2-5,8,13-14,19-21,23,25H2,1H3,(H,33,37)/b24-22+/t26-,29+,30+/m0/s1
• InChIKey: LJDJHYHISCPTMX-TUJPHXBKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N',N'-diphenylheptanehydrazide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N',N'-diphenylheptanehydrazide

登记号

• PubChem SID: 164245056
• PubChem CID: 16397260

理论计算性质

• Acid pKa: 12.509155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.1358852
• LogD (pH = 7.4): 7.1358967
• Log P: 7.1359
• 摩尔折射率: 161.9657 cm^3
• 极化性: 58.833546 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds