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

• ChemBase编号: 211741
• 分子式: C26H34ClNO4
• 平均质量: 460.00546
• 单一同位素质量: 459.21763625
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)c1ccc(cc1)Cl)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H34ClNO4/c1-16-4-3-9-24(2)14-20-21(22-26(16,24)32-22)19(23(29)31-20)15-28-12-10-25(30,11-13-28)17-5-7-18(27)8-6-17/h5-8,16,19-22,30H,3-4,9-15H2,1-2H3/t16-,19?,20+,21+,22?,24+,26?/m0/s1
• InChIKey: XTMOUXNONBYIGC-BIEJAUCJSA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-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: 164267651
• PubChem CID: 16404047

理论计算性质

• Acid pKa: 13.964863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54394275
• LogD (pH = 7.4): 2.2308517
• Log P: 3.6092985
• 摩尔折射率: 122.353 cm^3
• 极化性: 48.991116 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 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