2-[(3,5-difluorophenyl)methyl]-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 374897
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nnc(o1)CC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N4O2/c1-2-17-23-24-18(28-17)12-25-5-3-20(4-6-25)10-19(27)26(13-20)11-14-7-15(21)9-16(22)8-14/h7-9H,2-6,10-13H2,1H3
• InChIKey: BBSHECKSCJHTSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26552624
• LogD (pH = 7.4): 1.0975074
• Log P: 1.242701
• 摩尔折射率: 101.5274 cm^3
• 极化性: 37.764004 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.02
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5