N,N-dimethyl-2-{9-oxo-1-oxa-8-azaspiro[4.6]undecan-8-yl}acetamide

• ChemBase编号: 699903
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C13H22N2O3/c1-14(2)12(17)10-15-8-7-13(5-3-9-18-13)6-4-11(15)16/h3-10H2,1-2H3
• InChIKey: YCRGBVKGGVFEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{9-oxo-1-oxa-8-azaspiro[4.6]undecan-8-yl}acetamide
• IUPAC传统名: N,N-dimethyl-2-{9-oxo-1-oxa-8-azaspiro[4.6]undecan-8-yl}acetamide
• 别名: N,N-dimethyl-2-(9-oxo-1-oxa-8-azaspiro[4.6]undec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.54696
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.835223
• LogD (pH = 7.4): -0.8352229
• Log P: -0.8352229
• 摩尔折射率: 67.8645 cm^3
• 极化性: 26.36596 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: -0.48
• LOG S: -1.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2