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

• ChemBase编号: 832614
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C21H26N4O2/c1-23(14-17-6-4-7-18(12-17)25-11-5-10-22-25)20(27)15-24-16-21(13-19(24)26)8-2-3-9-21/h4-7,10-12H,2-3,8-9,13-16H2,1H3
• InChIKey: NRRWQWXXFYVTHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.46505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7410791
• LogD (pH = 7.4): 1.7411356
• Log P: 1.7411363
• 摩尔折射率: 104.0986 cm^3
• 极化性: 40.458107 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: 2.06
• LOG S: -3.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5