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

• ChemBase编号: 193832
• 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)NCc1cnccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)NCc1cccnc1)O
• InChI: InChI=1S/C26H40N2O3/c1-2-3-6-11-23(29)16-14-22-15-17-25(30)24(22)12-7-4-5-8-13-26(31)28-20-21-10-9-18-27-19-21/h9-10,14,16,18-19,22-24,29H,2-8,11-13,15,17,20H2,1H3,(H,28,31)/b16-14+/t22-,23+,24+/m1/s1
• InChIKey: VSELIJPMEWRSMX-QERHPYCSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249742
• PubChem CID: 16398193

理论计算性质

• Acid pKa: 15.285126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5910435
• LogD (pH = 7.4): 4.6625695
• Log P: 4.6635833
• 摩尔折射率: 126.0546 cm^3
• 极化性: 49.030975 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