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

• ChemBase编号: 212632
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)C)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H32N2O4/c1-13-5-4-6-20(3)11-16-17(18-21(13,20)27-18)15(19(25)26-16)12-22-7-9-23(10-8-22)14(2)24/h13,15-18H,4-12H2,1-3H3/t13-,15?,16+,17+,18?,20+,21?/m0/s1
• InChIKey: PPDVGELFYKOZSV-WXPSWGHQSA-N

名称和登记号

名称

• IUPAC标准名: (4R,8R,10R,14S)-5-[(4-acetylpiperazin-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-acetylpiperazin-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: 164268542
• PubChem CID: 16404569

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6932731
• LogD (pH = 7.4): 0.85550237
• Log P: 1.1129664
• 摩尔折射率: 99.643 cm^3
• 极化性: 39.983425 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 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