N,N-dimethyl-6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxamide

• ChemBase编号: 790014
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-21(2)17(25)14-4-5-15(20-12-14)23-11-10-22(3)18(13-23)7-6-16(24)19-9-8-18/h4-5,12H,6-11,13H2,1-3H3,(H,19,24)
• InChIKey: JKEUQCOPGSHKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.278716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9243813
• LogD (pH = 7.4): -1.1572609
• Log P: -0.10445194
• 摩尔折射率: 98.2792 cm^3
• 极化性: 36.795017 Å^3
• 极化表面积: 68.78 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: -1.09
• LOG S: -2.1
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 2