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

• ChemBase编号: 187215
• 分子式: C27H47NO3
• 平均质量: 433.66698
• 单一同位素质量: 433.35559437
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CC(CCC1)(C)C
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC(C1)(C)C)O
• InChI: InChI=1S/C27H47NO3/c1-4-5-8-12-23(29)17-15-22-16-18-25(30)24(22)13-9-6-7-10-14-26(31)28-20-11-19-27(2,3)21-28/h15,17,22-24,29H,4-14,16,18-21H2,1-3H3/b17-15+/t22-,23-,24+/m0/s1
• InChIKey: KMQXDOWOGVSCSC-GNMKXSIFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243125
• PubChem CID: 11873489

理论计算性质

• Acid pKa: 17.680628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.9737844
• LogD (pH = 7.4): 5.9737983
• Log P: 5.9737983
• 摩尔折射率: 129.5073 cm^3
• 极化性: 50.662632 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 13
• 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