1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 457881
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: c1(CC(=O)N2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)nonc1C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)Cc1nonc1C
• InChI: InChI=1S/C20H24F2N4O2/c1-14-18(24-28-23-14)10-19(27)26-8-6-20(13-26)5-2-7-25(12-20)11-15-3-4-16(21)17(22)9-15/h3-4,9H,2,5-8,10-13H2,1H3
• InChIKey: AJPLRPQOXRCQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 7-(3,4-difluorobenzyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15870138
• LogD (pH = 7.4): 1.5110102
• Log P: 1.9151287
• 摩尔折射率: 101.3983 cm^3
• 极化性: 37.76649 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.65
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4