(4R,8R,10R,14S)-5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 211609
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H34N2O4/c1-14-4-3-5-20(2)12-16-17(18-21(14,20)27-18)15(19(25)26-16)13-23-8-6-22(7-9-23)10-11-24/h14-18,24H,3-13H2,1-2H3/t14-,15?,16+,17+,18?,20+,21?/m0/s1
• InChIKey: VWQJVKQHXUQUIJ-XTUDOTINSA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC传统名: (4R,8R,10R,14S)-5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164267519
• PubChem CID: 16403962

理论计算性质

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5901799
• LogD (pH = 7.4): 0.17661114
• Log P: 1.19597
• 摩尔折射率: 101.6641 cm^3
• 极化性: 40.90893 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 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