2-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 721362
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(CC2(CCC1)CCOCC2)Cc1ccc(cc1)OCCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCOc1ccc(cc1)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C22H34N2O3/c1-6-22(7-13-25-14-8-22)19-24(9-1)18-20-2-4-21(5-3-20)27-17-12-23-10-15-26-16-11-23/h2-5H,1,6-19H2
• InChIKey: AZRJBTZYFYLAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-[4-(2-morpholin-4-ylethoxy)benzyl]-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1484387
• LogD (pH = 7.4): 0.45593148
• Log P: 2.3279388
• 摩尔折射率: 108.7185 cm^3
• 极化性: 42.718224 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.58
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6