N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetamide

• ChemBase编号: 636656
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CC(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C17H28N6O2/c1-13-14(10-19-22(13)3)20-16(25)11-23-9-8-21(2)17(12-23)5-4-15(24)18-7-6-17/h10H,4-9,11-12H2,1-3H3,(H,18,24)(H,20,25)
• InChIKey: NTLRMPVMDLSEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}acetamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.537726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.05992
• LogD (pH = 7.4): -2.321469
• Log P: -1.1306431
• 摩尔折射率: 109.1673 cm^3
• 极化性: 36.789124 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3