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

• ChemBase编号: 187148
• 分子式: C27H48N2O3
• 平均质量: 448.68162
• 单一同位素质量: 448.36649341
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCN1CCCCC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCN1CCCCC1)O
• InChI: InChI=1S/C27H48N2O3/c1-2-3-7-12-24(30)17-15-23-16-18-26(31)25(23)13-8-4-5-9-14-27(32)28-19-22-29-20-10-6-11-21-29/h15,17,23-25,30H,2-14,16,18-22H2,1H3,(H,28,32)/b17-15+/t23-,24-,25+/m0/s1
• InChIKey: KJCYWBYEGKONIB-NULLENPVSA-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-[2-(piperidin-1-yl)ethyl]heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(piperidin-1-yl)ethyl]heptanamide

登记号

• PubChem SID: 164243058
• PubChem CID: 16396748

理论计算性质

• Acid pKa: 15.888374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2030299
• LogD (pH = 7.4): 3.963739
• Log P: 5.025793
• 摩尔折射率: 133.76 cm^3
• 极化性: 52.188316 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