7-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 829212
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(c(onc1C)C)CN1CC2(COCC2)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCC2(C1)CCOC2)C
• InChI: InChI=1S/C14H22N2O2/c1-11-13(12(2)18-15-11)8-16-6-3-4-14(9-16)5-7-17-10-14/h3-10H2,1-2H3
• InChIKey: GBZBAUJAGSYOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(3,5-dimethylisoxazol-4-yl)methyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9169365
• LogD (pH = 7.4): -0.20500845
• Log P: 1.0922817
• 摩尔折射率: 71.5899 cm^3
• 极化性: 27.173355 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.78
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 2