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

• ChemBase编号: 187518
• 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)NCCc1c(OC)cccc1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCc1ccccc1OC)O
• InChI: InChI=1S/C29H45NO4/c1-3-4-7-13-25(31)19-17-23-18-20-27(32)26(23)14-8-5-6-9-16-29(33)30-22-21-24-12-10-11-15-28(24)34-2/h10-12,15,17,19,23,25-26,31H,3-9,13-14,16,18,20-22H2,1-2H3,(H,30,33)/b19-17+/t23-,25-,26+/m0/s1
• InChIKey: QJISBJFNKFKLBZ-RAPHSXKWSA-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-(2-methoxyphenyl)ethyl]heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-[2-(2-methoxyphenyl)ethyl]heptanamide

登记号

• PubChem SID: 164243428
• PubChem CID: 16396838

理论计算性质

• Acid pKa: 15.658481
• 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: 54.29348 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