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

• ChemBase编号: 189724
• 分子式: C25H46N2O3
• 平均质量: 422.64434
• 单一同位素质量: 422.35084334
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)NCCCN(C)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCN(C)C)O
• InChI: InChI=1S/C25H46N2O3/c1-4-5-8-12-22(28)17-15-21-16-18-24(29)23(21)13-9-6-7-10-14-25(30)26-19-11-20-27(2)3/h15,17,21-23,28H,4-14,16,18-20H2,1-3H3,(H,26,30)/b17-15+/t21-,22-,23+/m0/s1
• InChIKey: HYTUDZGQKPADOZ-ZIZQTRSUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245634
• PubChem CID: 11874067

理论计算性质

• Acid pKa: 15.9592905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91153306
• LogD (pH = 7.4): 2.3427334
• Log P: 4.235387
• 摩尔折射率: 126.4834 cm^3
• 极化性: 49.23328 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 17
• 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