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

• ChemBase编号: 187179
• 分子式: C28H44N2O3
• 平均质量: 456.66056
• 单一同位素质量: 456.33519328
• SMILES: C(=O)(N(CCc1ncccc1)C)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N(CCc1ccccn1)C)O
• InChI: InChI=1S/C28H44N2O3/c1-3-4-7-13-25(31)18-16-23-17-19-27(32)26(23)14-8-5-6-9-15-28(33)30(2)22-20-24-12-10-11-21-29-24/h10-12,16,18,21,23,25-26,31H,3-9,13-15,17,19-20,22H2,1-2H3/b18-16+/t23-,25-,26+/m0/s1
• InChIKey: JOXJOIGVDDZUSV-BFDJJOTRSA-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-methyl-N-[2-(pyridin-2-yl)ethyl]heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]heptanamide

登记号

• PubChem SID: 164243089
• PubChem CID: 16396757

理论计算性质

• Acid pKa: 17.680628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1617694
• LogD (pH = 7.4): 5.2051597
• Log P: 5.205744
• 摩尔折射率: 135.1285 cm^3
• 极化性: 52.71973 Å^3
• 极化表面积: 70.5 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

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