(1R,5S,8R,9S,12R,14R)-4-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase编号: 199637
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(c5c(OC)cccc5)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C26H36N2O4/c1-17-8-9-20-18(23(29)31-26(20)19(17)10-11-25(2)24(26)32-25)16-27-12-14-28(15-13-27)21-6-4-5-7-22(21)30-3/h4-7,17-20,24H,8-16H2,1-3H3/t17-,18?,19+,20+,24-,25-,26-/m1/s1
• InChIKey: SRNHEUPEANGIAG-DZEYADNUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R,9S,12R,14R)-4-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC传统名: (1R,5S,8R,9S,12R,14R)-4-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

登记号

• PubChem SID: 164255547
• PubChem CID: 16399441

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3151377
• LogD (pH = 7.4): 3.070016
• Log P: 3.7144012
• 摩尔折射率: 122.4414 cm^3
• 极化性: 48.32058 Å^3
• 极化表面积: 54.54 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

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds