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)pyrrolidine

• ChemBase编号: 187601
• 分子式: C22H29NO2
• 平均质量: 339.47116
• 单一同位素质量: 339.21982917
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN1CCCC1)C
• Canonical SMILES: CC1(C)Oc2ccccc2C2C1CCC(O2)(C)C#CCN1CCCC1
• InChI: InChI=1S/C22H29NO2/c1-21(2)18-11-13-22(3,12-8-16-23-14-6-7-15-23)25-20(18)17-9-4-5-10-19(17)24-21/h4-5,9-10,18,20H,6-7,11,13-16H2,1-3H3
• InChIKey: JBOGVOUBSNYXLL-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)pyrrolidine
• 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)pyrrolidine

登记号

• PubChem SID: 164243511
• PubChem CID: 3706042

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3578652
• LogD (pH = 7.4): 3.1316712
• Log P: 4.025694
• 摩尔折射率: 101.4296 cm^3
• 极化性: 39.409737 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

• 分类: Rare Derivatives of Natural Compounds