1-(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)azepane hydrochloride

• ChemBase编号: 186772
• 分子式: C24H34ClNO2
• 平均质量: 403.98526
• 单一同位素质量: 403.22780701
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN1CCCCCC1)C.Cl
• Canonical SMILES: CC1(C)Oc2ccccc2C2C1CCC(O2)(C)C#CCN1CCCCCC1.Cl
• InChI: InChI=1S/C24H33NO2.ClH/c1-23(2)20-13-15-24(3,14-10-18-25-16-8-4-5-9-17-25)27-22(20)19-11-6-7-12-21(19)26-23;/h6-7,11-12,20,22H,4-5,8-9,13,15-18H2,1-3H3;1H
• InChIKey: XLUUAEGQNBEBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)azepane hydrochloride
• IUPAC传统名: 1-(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)azepane hydrochloride

登记号

• PubChem SID: 164242682
• PubChem CID: 52993484

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9707363
• LogD (pH = 7.4): 3.7048676
• Log P: 4.914831
• 摩尔折射率: 110.6316 cm^3
• 极化性: 43.09921 Å^3
• 极化表面积: 21.7 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

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