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

• ChemBase编号: 193387
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(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/C20H32N2O3/c1-13-5-4-6-19(2)11-15-16(17-20(13,19)25-17)14(18(23)24-15)12-22-9-7-21(3)8-10-22/h13-17H,4-12H2,1-3H3/t13-,14?,15+,16+,17-,19+,20-/m0/s1
• InChIKey: UVBXCDUMHJEYSC-XVHYXPGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-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)-10,14-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

登记号

• PubChem SID: 164249297
• PubChem CID: 16398080

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.000328
• LogD (pH = 7.4): 0.750148
• Log P: 1.886072
• 摩尔折射率: 95.3718 cm^3
• 极化性: 38.43541 Å^3
• 极化表面积: 42.01 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