6-methyl-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-3-carboxamide

• ChemBase编号: 363273
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1N1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C15H21N5O2/c1-10-2-3-11(12(16)21)13(19-10)20-8-4-15(5-9-20)14(22)17-6-7-18-15/h2-3,18H,4-9H2,1H3,(H2,16,21)(H,17,22)
• InChIKey: QLZMMAYBWDHKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}pyridine-3-carboxamide
• 别名: 6-methyl-2-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.611424
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.15673
• LogD (pH = 7.4): -1.1708844
• Log P: -0.9648176
• 摩尔折射率: 83.3438 cm^3
• 极化性: 31.217173 Å^3
• 极化表面积: 100.35 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: 3
• Log P: -1.24
• LOG S: -1.66
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 2