N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide

• ChemBase编号: 526039
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(ncc(c1)CN(C(=O)CN1C(=O)CC2(C1)CCCC2)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1C)C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C22H28N4O2/c1-17-7-3-4-8-19(17)26-14-18(12-23-26)13-24(2)21(28)15-25-16-22(11-20(25)27)9-5-6-10-22/h3-4,7-8,12,14H,5-6,9-11,13,15-16H2,1-2H3
• InChIKey: UMSNZTFCCSFKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-oxo-2-azaspiro[4.4]non-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.46401
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2545264
• LogD (pH = 7.4): 2.2545574
• Log P: 2.2545576
• 摩尔折射率: 109.1398 cm^3
• 极化性: 42.222294 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5