2-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 587524
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C17H20N4O2S/c1-20-13(14-4-2-9-24-14)10-12(19-20)15(22)21-8-6-17(11-21)5-3-7-18-16(17)23/h2,4,9-10H,3,5-8,11H2,1H3,(H,18,23)
• InChIKey: RRYLDKUZNBNEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.126272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1575555
• LogD (pH = 7.4): 1.157556
• Log P: 1.1575562
• 摩尔折射率: 103.081 cm^3
• 极化性: 35.84741 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2