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

• ChemBase编号: 188958
• 分子式: C32H55NO3
• 平均质量: 501.784
• 单一同位素质量: 501.41819463
• SMILES: N(C(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC)(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N(C1CCCCC1)C1CCCCC1)O
• InChI: InChI=1S/C32H55NO3/c1-2-3-8-19-29(34)24-22-26-23-25-31(35)30(26)20-13-4-5-14-21-32(36)33(27-15-9-6-10-16-27)28-17-11-7-12-18-28/h22,24,26-30,34H,2-21,23,25H2,1H3/b24-22+/t26-,29-,30+/m0/s1
• InChIKey: UFSBGMXCEMBMLZ-BZAZSOHYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244868
• PubChem CID: 16397220

理论计算性质

• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false
• Acid pKa: 17.680628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.9789367
• LogD (pH = 7.4): 7.978999
• Log P: 7.9789996
• 摩尔折射率: 150.524 cm^3
• 极化性: 59.149086 Å^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds