N-(6-methoxypyridin-3-yl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 426556
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)NC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C16H22N4O3/c1-19-8-3-6-16(14(19)21)7-9-20(11-16)15(22)18-12-4-5-13(23-2)17-10-12/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,22)
• InChIKey: LVYQVHKMFDCTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxypyridin-3-yl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(6-methoxypyridin-3-yl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(6-methoxypyridin-3-yl)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.435754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49565
• LogD (pH = 7.4): 0.49578014
• Log P: 0.49578565
• 摩尔折射率: 86.6238 cm^3
• 极化性: 32.50029 Å^3
• 极化表面积: 74.77 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: 0.54
• LOG S: -1.98
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2