(4-{8-ethyl-8-methyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}but-2-yn-1-yl)dimethylamine dihydrochloride

• ChemBase编号: 181090
• 分子式: C18H34Cl2N2O
• 平均质量: 365.38136
• 单一同位素质量: 364.20481908
• SMILES: C(#CCN(C)C)CN1CC2(CC(OCC2)(CC)C)CCC1.Cl.Cl
• Canonical SMILES: CCC1(C)OCCC2(C1)CCCN(C2)CC#CCN(C)C.Cl.Cl
• InChI: InChI=1S/C18H32N2O.2ClH/c1-5-17(2)15-18(10-14-21-17)9-8-13-20(16-18)12-7-6-11-19(3)4;;/h5,8-16H2,1-4H3;2*1H
• InChIKey: YZDFFONNWXIIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{8-ethyl-8-methyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}but-2-yn-1-yl)dimethylamine dihydrochloride
• IUPAC传统名: (4-{8-ethyl-8-methyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}but-2-yn-1-yl)dimethylamine dihydrochloride

登记号

• PubChem SID: 164237000
• PubChem CID: 52993152

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.567135
• LogD (pH = 7.4): 0.8289974
• Log P: 2.6731555
• 摩尔折射率: 90.7126 cm^3
• 极化性: 35.089855 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Rare Derivatives of Natural Compounds