3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl pyridine-3-carboxylate

• ChemBase编号: 185581
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: C12=C(CCC1C(=C)CC(C(C2)(C)C)OC(=O)c1cnccc1)C
• Canonical SMILES: C=C1CC(OC(=O)c2cccnc2)C(CC2=C(CCC12)C)(C)C
• InChI: InChI=1S/C20H25NO2/c1-13-7-8-16-14(2)10-18(20(3,4)11-17(13)16)23-19(22)15-6-5-9-21-12-15/h5-6,9,12,16,18H,2,7-8,10-11H2,1,3-4H3
• InChIKey: XKGBSRBIFVSIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl pyridine-3-carboxylate
• IUPAC传统名: 1,7,7-trimethyl-4-methylidene-2,3,3a,5,6,8-hexahydroazulen-6-yl pyridine-3-carboxylate

登记号

• PubChem SID: 164241491
• PubChem CID: 4420744

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.075762
• LogD (pH = 7.4): 4.0778723
• Log P: 4.0778995
• 摩尔折射率: 91.7654 cm^3
• 极化性: 35.85909 Å^3
• 极化表面积: 39.19 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