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

• ChemBase编号: 187453
• 分子式: C29H45NO4
• 平均质量: 471.6719
• 单一同位素质量: 471.33485893
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCc1ccc(cc1)OC)O
• InChI: InChI=1S/C29H45NO4/c1-3-4-7-10-25(31)17-15-24-16-20-28(32)27(24)11-8-5-6-9-12-29(33)30-22-21-23-13-18-26(34-2)19-14-23/h13-15,17-19,24-25,27,31H,3-12,16,20-22H2,1-2H3,(H,30,33)/b17-15+/t24-,25-,27+/m0/s1
• InChIKey: RIXBDEMMKVCRIM-WKUUEVKMSA-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-(4-methoxyphenyl)ethyl]heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide

登记号

• PubChem SID: 164243363
• PubChem CID: 16396827

理论计算性质

• Acid pKa: 15.657426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.0122447
• LogD (pH = 7.4): 6.0122457
• Log P: 6.0122457
• 摩尔折射率: 139.4297 cm^3
• 极化性: 54.293324 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 17
• 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