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

• ChemBase编号: 504238
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4c(c(F)ccc4)F)CCC3)CC2)n(ncc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccnn1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-24-16(6-9-23-24)18(27)26-11-8-20(13-26)7-3-10-25(19(20)28)12-14-4-2-5-15(21)17(14)22/h2,4-6,9H,3,7-8,10-13H2,1H3
• InChIKey: JVCPADZJDVFGJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5808704
• LogD (pH = 7.4): 1.5808853
• Log P: 1.5808854
• 摩尔折射率: 111.369 cm^3
• 极化性: 37.109634 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -4.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3