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

• ChemBase编号: 189578
• 分子式: C31H49NO5
• 平均质量: 515.72446
• 单一同位素质量: 515.36107367
• SMILES: C(=O)(N(CCc1cc(c(cc1)OC)OC)C)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N(CCc1ccc(c(c1)OC)OC)C)O
• InChI: InChI=1S/C31H49NO5/c1-5-6-9-12-26(33)18-16-25-17-19-28(34)27(25)13-10-7-8-11-14-31(35)32(2)22-21-24-15-20-29(36-3)30(23-24)37-4/h15-16,18,20,23,25-27,33H,5-14,17,19,21-22H2,1-4H3/b18-16+/t25-,26-,27+/m0/s1
• InChIKey: JETWMPAZYZHRTP-GXMUZMQRSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-methylheptanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-methylheptanamide

登记号

• PubChem SID: 164245488
• PubChem CID: 16397340

理论计算性质

• Acid pKa: 17.680628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.078249
• LogD (pH = 7.4): 6.0782504
• Log P: 6.0782504
• 摩尔折射率: 150.7896 cm^3
• 极化性: 58.65022 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 18
• 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