(2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-[7-(4-methylpiperazin-1-yl)-7-oxoheptyl]cyclopentan-1-one

• ChemBase编号: 186663
• 分子式: C25H44N2O3
• 平均质量: 420.62846
• 单一同位素质量: 420.33519328
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CCN(CC1)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)C)O
• InChI: InChI=1S/C25H44N2O3/c1-3-4-7-10-22(28)15-13-21-14-16-24(29)23(21)11-8-5-6-9-12-25(30)27-19-17-26(2)18-20-27/h13,15,21-23,28H,3-12,14,16-20H2,1-2H3/b15-13+/t21-,22-,23+/m0/s1
• InChIKey: UNYGZEPGZXFKQW-APBSARFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-[7-(4-methylpiperazin-1-yl)-7-oxoheptyl]cyclopentan-1-one
• IUPAC传统名: (2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-[7-(4-methylpiperazin-1-yl)-7-oxoheptyl]cyclopentan-1-one

登记号

• PubChem SID: 164242573
• PubChem CID: 11873362

理论计算性质

• Acid pKa: 17.680628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6625726
• LogD (pH = 7.4): 4.064758
• Log P: 4.227578
• 摩尔折射率: 124.5457 cm^3
• 极化性: 48.50234 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 13
• 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