2-benzyl-2,8-diazaspiro[5.5]undecane dihydrochloride

• ChemBase编号: 144307
• 分子式: C16H26Cl2N2
• 平均质量: 317.29704
• 单一同位素质量: 316.1473042
• SMILES: c1ccc(cc1)CN1CCCC2(C1)CCCNC2.Cl.Cl
• Canonical SMILES: C1CCC2(CN1)CCCN(C2)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C16H24N2.2ClH/c1-2-6-15(7-3-1)12-18-11-5-9-16(14-18)8-4-10-17-13-16;;/h1-3,6-7,17H,4-5,8-14H2;2*1H
• InChIKey: NPMMKYAIZKMXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-2,8-diazaspiro[5.5]undecane dihydrochloride
• IUPAC传统名: 2-benzyl-2,8-diazaspiro[5.5]undecane dihydrochloride
• 别名: 2-Benzyl-2,8-diazaspiro[5.5]undecane dihydrochloride

登记号

• MDL号: MFCD13186343
• PubChem SID: 162238522
• PubChem CID: 53398923

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.2266574
• LogD (pH = 7.4): -1.023901
• Log P: 2.5239456
• 摩尔折射率: 76.6886 cm^3
• 极化性: 30.397923 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C16H26Cl2N2

详细说明

Sigma Aldrich - CBR00976

Other Notes
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