8-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 493884
• 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)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C17H20N4O2S/c1-20-13(14-3-2-8-24-14)9-12(19-20)16(23)21-6-4-17(5-7-21)10-15(22)18-11-17/h2-3,8-9H,4-7,10-11H2,1H3,(H,18,22)
• InChIKey: CQXRUSDPXYGWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.065422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6456211
• LogD (pH = 7.4): 0.64562166
• Log P: 0.6456218
• 摩尔折射率: 103.0292 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: -1.16
• LOG S: -2.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2