2-[2-(benzyloxy)ethyl]-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 565688
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC2(CCN(CC2)C)CC1)CCOCc1ccccc1
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)CCOCc1ccccc1
• InChI: InChI=1S/C18H28N2O/c1-19-10-7-18(8-11-19)9-12-20(16-18)13-14-21-15-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
• InChIKey: KBLCTUYEMOPZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)ethyl]-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[2-(benzyloxy)ethyl]-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-[2-(benzyloxy)ethyl]-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.554607
• LogD (pH = 7.4): -2.3784046
• Log P: 2.259542
• 摩尔折射率: 88.5798 cm^3
• 极化性: 34.7413 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5