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

• ChemBase编号: 185948
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccn1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H33N3O3/c1-16-6-5-8-23(2)14-18-20(21-24(16,23)30-21)17(22(28)29-18)15-26-10-12-27(13-11-26)19-7-3-4-9-25-19/h3-4,7,9,16-18,20-21H,5-6,8,10-15H2,1-2H3/t16-,17?,18+,20+,21?,23+,24?/m0/s1
• InChIKey: YANBBNCTKQYYBJ-QDCIEFONSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241858
• PubChem CID: 16396421

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64555365
• LogD (pH = 7.4): 2.5625403
• Log P: 3.1539774
• 摩尔折射率: 114.0269 cm^3
• 极化性: 44.904236 Å^3
• 极化表面积: 54.9 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