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

• ChemBase编号: 186635
• 分子式: C26H40N2O3
• 平均质量: 428.6074
• 单一同位素质量: 428.30389315
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCc1ccncc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc1ccncc1)O
• InChI: InChI=1S/C26H40N2O3/c1-2-3-6-9-23(29)14-12-22-13-15-25(30)24(22)10-7-4-5-8-11-26(31)28-20-21-16-18-27-19-17-21/h12,14,16-19,22-24,29H,2-11,13,15,20H2,1H3,(H,28,31)/b14-12+/t22-,23-,24+/m0/s1
• InChIKey: XVILTHUAMWZVDG-ZODVMDDVSA-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-(pyridin-4-ylmethyl)heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(pyridin-4-ylmethyl)heptanamide

登记号

• PubChem SID: 164242545
• PubChem CID: 11870683

理论计算性质

• Acid pKa: 15.285178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5538955
• LogD (pH = 7.4): 4.661962
• Log P: 4.6635833
• 摩尔折射率: 126.0546 cm^3
• 极化性: 49.03072 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds