2-[(3,4-difluorophenyl)methyl]-8-(3-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 434370
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3cc(c(cc3)F)F)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H22F2N4O2/c1-13-8-17(24-23-13)19(28)25-6-4-20(5-7-25)10-18(27)26(12-20)11-14-2-3-15(21)16(22)9-14/h2-3,8-9H,4-7,10-12H2,1H3,(H,23,24)
• InChIKey: RRWIDHRHDVVNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(3-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(5-methyl-2H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.847748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0764613
• LogD (pH = 7.4): 1.0751348
• Log P: 1.0766451
• 摩尔折射率: 100.6927 cm^3
• 极化性: 37.110275 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: 0.43
• LOG S: -2.4
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3