(2R,3R)-2-{7-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

• ChemBase编号: 188914
• 分子式: C32H48N2O5
• 平均质量: 540.73392
• 单一同位素质量: 540.35632265
• SMILES: N1(C(=O)CCCCCC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)CCCCC)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C32H48N2O5/c1-2-3-6-9-27(35)15-13-26-14-16-29(36)28(26)10-7-4-5-8-11-32(37)34-20-18-33(19-21-34)23-25-12-17-30-31(22-25)39-24-38-30/h12-13,15,17,22,26-28,35H,2-11,14,16,18-21,23-24H2,1H3/b15-13+/t26-,27-,28+/m0/s1
• InChIKey: MZKITDQNKMELNP-MPDXVMIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-{7-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one
• IUPAC传统名: (2R,3R)-2-{7-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl}-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentan-1-one

登记号

• PubChem SID: 164244824
• PubChem CID: 16397210

理论计算性质

• Acid pKa: 17.680628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.730835
• LogD (pH = 7.4): 5.5436563
• Log P: 5.575285
• 摩尔折射率: 154.9252 cm^3
• 极化性: 60.55613 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 15
• 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