N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 818330
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(C(=O)N(Cc2nc(cc(c2)C)C)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C19H26N2O3/c1-13-9-14(2)20-15(10-13)12-21(3)18(23)16-11-17(22)24-19(16)7-5-4-6-8-19/h9-10,16H,4-8,11-12H2,1-3H3
• InChIKey: LFZMRUHLHBIXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.243889
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7675464
• LogD (pH = 7.4): 2.1176875
• Log P: 2.1247163
• 摩尔折射率: 90.4796 cm^3
• 极化性: 35.578323 Å^3
• 极化表面积: 59.5 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: 1.39
• LOG S: -1.5
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3