ethyl 4-{[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 203716
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(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/C22H34N2O5/c1-4-27-20(26)24-10-8-23(9-11-24)13-15-17-16(28-19(15)25)12-21(3)7-5-6-14(2)22(21)18(17)29-22/h14-18H,4-13H2,1-3H3/t14-,15?,16+,17+,18-,21+,22-/m0/s1
• InChIKey: JDADABNDMOLKDD-GDOZBXNSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-5-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-5-yl]methyl}piperazine-1-carboxylate

登记号

• PubChem SID: 164259626
• PubChem CID: 16400887

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4545797
• LogD (pH = 7.4): 1.9023752
• Log P: 2.0890656
• 摩尔折射率: 106.0152 cm^3
• 极化性: 42.537457 Å^3
• 极化表面积: 68.31 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: Derivatives & analogs of Natural Compounds