8-ethyl-8-methyl-2-[4-(piperidin-1-yl)but-2-yn-1-yl]-9-oxa-2-azaspiro[5.5]undecane dihydrochloride

• ChemBase编号: 182522
• 分子式: C21H38Cl2N2O
• 平均质量: 405.44522
• 单一同位素质量: 404.23611921
• SMILES: C(#CCN1CCCCC1)CN1CC2(CC(OCC2)(CC)C)CCC1.Cl.Cl
• Canonical SMILES: CCC1(C)OCCC2(C1)CCCN(C2)CC#CCN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C21H36N2O.2ClH/c1-3-20(2)18-21(11-17-24-20)10-9-16-23(19-21)15-8-7-14-22-12-5-4-6-13-22;;/h3-6,9-19H2,1-2H3;2*1H
• InChIKey: WBCOQHGUFAVDOR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238432
• PubChem CID: 52993252

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7387784
• LogD (pH = 7.4): 1.6601135
• Log P: 3.5235217
• 摩尔折射率: 102.8546 cm^3
• 极化性: 39.88963 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: Derivatives & analogs of Natural Compounds