3-{[2-(dimethylazaniumyl)ethoxy]carbonyl}-5,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylate

• ChemBase编号: 180968
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: C12=C(CC(C(C1)C(=O)OCC[NH+](C)C)C(=O)[O-])CCCC2(C)C
• Canonical SMILES: C[NH+](CCOC(=O)C1CC2=C(CC1C(=O)[O-])CCCC2(C)C)C
• InChI: InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-13(16(20)21)14(11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21)
• InChIKey: SQDFUMNRZHDLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylazaniumyl)ethoxy]carbonyl}-5,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylate
• IUPAC传统名: 3-{[2-(dimethylammonio)ethoxy]carbonyl}-5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-2-carboxylate

登记号

• PubChem SID: 164236878
• PubChem CID: 3713351

理论计算性质

• Acid pKa: 4.3492365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32179528
• LogD (pH = 7.4): -0.33045992
• Log P: -0.30607364
• 摩尔折射率: 110.8321 cm^3
• 极化性: 34.827484 Å^3
• 极化表面积: 70.87 Å^2
• 可自由旋转的化学键: 6
• 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