1-{3-[(2R)-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}piperidine

• ChemBase编号: 185738
• 分子式: C23H31NO2
• 平均质量: 353.49774
• 单一同位素质量: 353.23547924
• SMILES: [C@@H]12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN1CCCCC1)C
• Canonical SMILES: CC1(C)Oc2ccccc2[C@H]2C1CCC(O2)(C)C#CCN1CCCCC1
• InChI: InChI=1S/C23H31NO2/c1-22(2)19-12-14-23(3,13-9-17-24-15-7-4-8-16-24)26-21(19)18-10-5-6-11-20(18)25-22/h5-6,10-11,19,21H,4,7-8,12,14-17H2,1-3H3/t19?,21-,23?/m0/s1
• InChIKey: XPMGQNDZUDZVOU-SWCONJRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2R)-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}piperidine
• IUPAC传统名: 1-{3-[(2R)-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}piperidine

登记号

• PubChem SID: 164241648
• PubChem CID: 16396377

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.909915
• LogD (pH = 7.4): 3.6819463
• Log P: 4.4702625
• 摩尔折射率: 106.0306 cm^3
• 极化性: 41.25438 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: Derivatives & analogs of Natural Compounds