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

• ChemBase编号: 193012
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccc1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H34N2O3/c1-17-7-6-10-24(2)15-20-21(22-25(17,24)30-22)19(23(28)29-20)16-26-11-13-27(14-12-26)18-8-4-3-5-9-18/h3-5,8-9,17,19-22H,6-7,10-16H2,1-2H3/t17-,19?,20+,21+,22-,24+,25-/m0/s1
• InChIKey: ZIAHOSBBOSKRBE-GLVCFXNOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248922
• PubChem CID: 16397977

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1663599
• LogD (pH = 7.4): 2.940235
• Log P: 3.7771924
• 摩尔折射率: 115.8703 cm^3
• 极化性: 45.798393 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