7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide

• ChemBase编号: 187421
• 分子式: C28H43NO4
• 平均质量: 457.64532
• 单一同位素质量: 457.31920886
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1ccc(cc1)OC)O
• InChI: InChI=1S/C28H43NO4/c1-3-4-7-10-24(30)17-15-23-16-20-27(31)26(23)11-8-5-6-9-12-28(32)29-21-22-13-18-25(33-2)19-14-22/h13-15,17-19,23-24,26,30H,3-12,16,20-21H2,1-2H3,(H,29,32)/b17-15+/t23-,24-,26+/m0/s1
• InChIKey: SUHAQWYHLJGBDS-XPQTUKDRSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide

登记号

• PubChem SID: 164243331
• PubChem CID: 16396819

理论计算性质

• Acid pKa: 15.435532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.723584
• LogD (pH = 7.4): 5.7235847
• Log P: 5.7235847
• 摩尔折射率: 134.6747 cm^3
• 极化性: 52.44815 Å^3
• 极化表面积: 75.63 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