ethyl 4-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}piperazine-1-carboxylate

• ChemBase编号: 189003
• 分子式: C27H46N2O5
• 平均质量: 478.66454
• 单一同位素质量: 478.34067258
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)CCCCC)CC1
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)C(=O)OCC)O
• InChI: InChI=1S/C27H46N2O5/c1-3-5-8-11-23(30)16-14-22-15-17-25(31)24(22)12-9-6-7-10-13-26(32)28-18-20-29(21-19-28)27(33)34-4-2/h14,16,22-24,30H,3-13,15,17-21H2,1-2H3/b16-14+/t22-,23+,24+/m0/s1
• InChIKey: NTGYFRAAGSANQU-LRFPTLAFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}piperazine-1-carboxylate

登记号

• PubChem SID: 164244913
• PubChem CID: 16397232

理论计算性质

• Acid pKa: 17.680628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.43057
• LogD (pH = 7.4): 4.4305716
• Log P: 4.4305716
• 摩尔折射率: 135.1891 cm^3
• 极化性: 52.570114 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 15
• 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