N-methyl-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxamide

• ChemBase编号: 515925
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C17H25N5O2/c1-18-16(24)13-4-3-8-20-15(13)22-11-10-21(2)17(12-22)6-5-14(23)19-9-7-17/h3-4,8H,5-7,9-12H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: KYMPVXZMQHEIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxamide
• 别名: N-methyl-2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.832119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0803251
• LogD (pH = 7.4): -1.3006892
• Log P: -0.328128
• 摩尔折射率: 93.3825 cm^3
• 极化性: 34.960575 Å^3
• 极化表面积: 77.57 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: 2
• Log P: -0.85
• LOG S: -2.2
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2