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

• ChemBase编号: 192930
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccc1F)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H33FN2O3/c1-16-6-5-9-24(2)14-20-21(22-25(16,24)31-22)17(23(29)30-20)15-27-10-12-28(13-11-27)19-8-4-3-7-18(19)26/h3-4,7-8,16-17,20-22H,5-6,9-15H2,1-2H3/t16-,17?,20+,21+,22-,24+,25-/m0/s1
• InChIKey: KIZXOVDPLWWWDO-SEAPFDKASA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-{[4-(2-fluorophenyl)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-fluorophenyl)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: 164248840
• PubChem CID: 16397954

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7623619
• LogD (pH = 7.4): 3.4604478
• Log P: 3.9198942
• 摩尔折射率: 116.0867 cm^3
• 极化性: 45.471645 Å^3
• 极化表面积: 42.01 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