2-[(3,4-difluorophenyl)methyl]-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 539205
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1n[nH]cc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H20F2N4O2/c20-14-2-1-13(9-15(14)21)11-25-12-19(10-17(25)26)4-7-24(8-5-19)18(27)16-3-6-22-23-16/h1-3,6,9H,4-5,7-8,10-12H2,(H,22,23)
• InChIKey: VDUGAXIHWXQHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(1H-pyrazol-3-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.322478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4111156
• LogD (pH = 7.4): 1.4106092
• Log P: 1.4111242
• 摩尔折射率: 95.8517 cm^3
• 极化性: 35.36486 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3