N-methyl-2-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-4-carboxamide

• ChemBase编号: 826725
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C12(C(=O)NCCC2)CN(c2cc(C(=O)NC)ccn2)CC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C15H20N4O2/c1-16-13(20)11-3-7-17-12(9-11)19-8-5-15(10-19)4-2-6-18-14(15)21/h3,7,9H,2,4-6,8,10H2,1H3,(H,16,20)(H,18,21)
• InChIKey: BSJLXYGROMDFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}pyridine-4-carboxamide
• 别名: N-methyl-2-(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.701613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19954471
• LogD (pH = 7.4): 0.25979492
• Log P: 0.2606241
• 摩尔折射率: 80.3345 cm^3
• 极化性: 29.76012 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -3.16
• LOG S: 0.09
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 2