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

• ChemBase编号: 187289
• 分子式: C28H43NO3
• 平均质量: 441.64592
• 单一同位素质量: 441.32429424
• SMILES: N(C(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)C(c1ccccc1)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(c1ccccc1)C)O
• InChI: InChI=1S/C28H43NO3/c1-3-4-8-15-25(30)20-18-24-19-21-27(31)26(24)16-11-5-6-12-17-28(32)29-22(2)23-13-9-7-10-14-23/h7,9-10,13-14,18,20,22,24-26,30H,3-6,8,11-12,15-17,19,21H2,1-2H3,(H,29,32)/b20-18+/t22?,24-,25-,26+/m0/s1
• InChIKey: IEIBAPNQGPRFSL-KFERUXEKSA-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-(1-phenylethyl)heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(1-phenylethyl)heptanamide

登记号

• PubChem SID: 164243199
• PubChem CID: 16396783

理论计算性质

• Acid pKa: 15.568229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.29783
• LogD (pH = 7.4): 6.2978306
• Log P: 6.2978306
• 摩尔折射率: 132.6303 cm^3
• 极化性: 51.784794 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 15
• 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