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

• ChemBase编号: 213587
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H34N2O3/c1-4-22-8-10-23(11-9-22)13-15-17-16(25-19(15)24)12-20(3)7-5-6-14(2)21(20)18(17)26-21/h14-18H,4-13H2,1-3H3/t14-,15?,16+,17+,18?,20+,21?/m0/s1
• InChIKey: OURZJOAJOVHDAD-XTUDOTINSA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-5-[(4-ethylpiperazin-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-ethylpiperazin-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: 164269497
• PubChem CID: 16405123

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7562295
• LogD (pH = 7.4): 0.9623462
• Log P: 2.24288
• 摩尔折射率: 100.1204 cm^3
• 极化性: 40.275204 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