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

• ChemBase编号: 350199
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)c(C(=O)N)cccn1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H23N5O2/c1-20-9-10-21(15-12(14(17)23)3-2-7-19-15)11-16(20)5-4-13(22)18-8-6-16/h2-3,7H,4-6,8-11H2,1H3,(H2,17,23)(H,18,22)
• InChIKey: BACDRQMQCYYDJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.624299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3055263
• LogD (pH = 7.4): -1.5257634
• Log P: -0.55180407
• 摩尔折射率: 88.4858 cm^3
• 极化性: 33.12538 Å^3
• 极化表面积: 91.56 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: -0.96
• LOG S: -2.0
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2