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

• ChemBase编号: 186759
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H36N2O4/c1-17-6-5-9-25(2)15-21-22(23-26(17,25)32-23)20(24(29)31-21)16-27-10-12-28(13-11-27)18-7-4-8-19(14-18)30-3/h4,7-8,14,17,20-23H,5-6,9-13,15-16H2,1-3H3/t17-,20?,21+,22+,23?,25+,26?/m0/s1
• InChIKey: BWCCPKOGNYJWSN-UHANPWCPSA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-5-{[4-(3-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: (4R,8R,10R,14S)-5-{[4-(3-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: 164242669
• PubChem CID: 16396657

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0947229
• LogD (pH = 7.4): 2.8644216
• Log P: 3.619521
• 摩尔折射率: 122.3335 cm^3
• 极化性: 48.319603 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