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

• ChemBase编号: 827802
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3cc(cc(c3)F)F)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H24F2N4O2/c1-2-17-10-18(25-24-17)20(29)26-5-3-21(4-6-26)11-19(28)27(13-21)12-14-7-15(22)9-16(23)8-14/h7-10H,2-6,11-13H2,1H3,(H,24,25)
• InChIKey: YTUUQDDWRMIWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.77703
• LogD (pH = 7.4): 1.7754371
• Log P: 1.777181
• 摩尔折射率: 105.3196 cm^3
• 极化性: 38.936604 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.784998
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.09
• LOG S: -3.06
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3