9-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 661324
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(CC(CN2CCOCC2)(C)C)CC2(OCC1)CCCC2
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCOC2(C1)CCCC2)C
• InChI: InChI=1S/C17H32N2O2/c1-16(2,13-18-7-10-20-11-8-18)14-19-9-12-21-17(15-19)5-3-4-6-17/h3-15H2,1-2H3
• InChIKey: WXTKKBXJDJGAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[2,2-dimethyl-3-(4-morpholinyl)propyl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4996141
• LogD (pH = 7.4): 0.7958553
• Log P: 2.0819185
• 摩尔折射率: 86.0837 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.4
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4