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

• ChemBase编号: 188400
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H36N2O4/c1-17-7-6-10-25(2)15-21-22(23-26(17,25)32-23)18(24(29)31-21)16-27-11-13-28(14-12-27)19-8-4-5-9-20(19)30-3/h4-5,8-9,17-18,21-23H,6-7,10-16H2,1-3H3/t17-,18?,21+,22+,23-,25+,26-/m0/s1
• InChIKey: PMFYPFTXEUCBCZ-SBJGRKIASA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[4-(2-methoxyphenyl)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-(2-methoxyphenyl)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: 164244310
• PubChem CID: 16397072

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.242422
• LogD (pH = 7.4): 2.9936373
• Log P: 3.619521
• 摩尔折射率: 122.3335 cm^3
• 极化性: 48.32058 Å^3
• 极化表面积: 51.24 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