3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 554840
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C19H28N2O4/c1-12-13(2)16(17(22)20-14(12)3)18(23)21-9-7-19(8-10-21)15(24-4)6-5-11-25-19/h15H,5-11H2,1-4H3,(H,20,22)
• InChIKey: AUYIMKWDVAQPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4,5,6-trimethyl-1H-pyridin-2-one
• 别名: 3-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-4,5,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.285117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23685212
• LogD (pH = 7.4): 0.23680346
• Log P: 0.2368536
• 摩尔折射率: 96.7381 cm^3
• 极化性: 36.88064 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.17
• LOG S: -2.74
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 2