9-[2-methyl-2-(morpholin-4-yl)propyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 514137
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(C(CN2CCC3(CC2)CCOCC3)(C)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC2(CC1)CCOCC2)C
• InChI: InChI=1S/C17H32N2O2/c1-16(2,19-9-13-21-14-10-19)15-18-7-3-17(4-8-18)5-11-20-12-6-17/h3-15H2,1-2H3
• InChIKey: HZWDXMNQBQRLMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-methyl-2-(morpholin-4-yl)propyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[2-methyl-2-(morpholin-4-yl)propyl]-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-(2-methyl-2-morpholin-4-ylpropyl)-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.293689
• LogD (pH = 7.4): -0.26167518
• Log P: 1.3023813
• 摩尔折射率: 86.8537 cm^3
• 极化性: 34.291462 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.52
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3