1-{3-[(8S)-8-ethyl-4,8-dimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl]prop-2-yn-1-yl}-1-methylpiperidin-1-ium iodide

• ChemBase编号: 189327
• 分子式: C25H36INO2
• 平均质量: 509.46331
• 单一同位素质量: 509.1790774
• SMILES: C12C([C@@](Oc3c1cccc3)(CC)C)CCC(O2)(C#CC[N+]1(C)CCCCC1)C.[I-]
• Canonical SMILES: CC[C@]1(C)Oc2ccccc2C2C1CCC(O2)(C)C#CC[N+]1(C)CCCCC1.[I-]
• InChI: InChI=1S/C25H36NO2.HI/c1-5-25(3)21-14-16-24(2,15-11-19-26(4)17-9-6-10-18-26)28-23(21)20-12-7-8-13-22(20)27-25;/h7-8,12-13,21,23H,5-6,9-10,14,16-19H2,1-4H3;1H/q+1;/p-1/t21?,23?,24?,25-;/m0./s1
• InChIKey: UAONHDWQJGNBAC-LETKLXPASA-M

名称和登记号

名称

• IUPAC标准名: 1-{3-[(8S)-8-ethyl-4,8-dimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl]prop-2-yn-1-yl}-1-methylpiperidin-1-ium iodide
• IUPAC传统名: 1-{3-[(8S)-8-ethyl-4,8-dimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl]prop-2-yn-1-yl}-1-methylpiperidin-1-ium iodide

登记号

• PubChem SID: 164245237
• PubChem CID: 52993647

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8304483
• LogD (pH = 7.4): 0.8304483
• Log P: 0.8304483
• 摩尔折射率: 126.4682 cm^3
• 极化性: 44.87546 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds