N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide

• ChemBase编号: 725960
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)CC(=O)Nc1cnn(c1C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)11-24-13-19(9-18(24)26)5-7-23(8-6-19)12-17(25)21-16-10-20-22(4)15(16)3/h10,14H,5-9,11-13H2,1-4H3,(H,21,25)
• InChIKey: BUEFDQXTLQMAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.538013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93661225
• LogD (pH = 7.4): 0.3097325
• Log P: 0.4141539
• 摩尔折射率: 114.7084 cm^3
• 极化性: 38.93281 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5