(1R,3S,4R,8R,10R,14S)-5-{[4-(hydroxydiphenylmethyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase编号: 188199
• 分子式: C32H40N2O4
• 平均质量: 516.671
• 单一同位素质量: 516.29880777
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)(c1ccccc1)O)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C32H40N2O4/c1-22-10-9-15-30(2)20-26-27(28-31(22,30)38-28)25(29(35)37-26)21-33-16-18-34(19-17-33)32(36,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,22,25-28,36H,9-10,15-21H2,1-2H3/t22-,25?,26+,27+,28-,30+,31-/m0/s1
• InChIKey: GDYBUZCIKOQCTP-BYZVEUBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[4-(hydroxydiphenylmethyl)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: (1R,3S,4R,8R,10R,14S)-5-{[4-(hydroxydiphenylmethyl)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: 164244109
• PubChem CID: 16397002

理论计算性质

• Acid pKa: 11.847218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7947059
• LogD (pH = 7.4): 4.551343
• Log P: 5.2051015
• 摩尔折射率: 145.7345 cm^3
• 极化性: 58.22701 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 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