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

• ChemBase编号: 793144
• 分子式: C21H26F2N4O2
• 平均质量: 404.4535464
• 单一同位素质量: 404.20238253
• SMILES: n1c(noc1C(C)C)CN1CCC2(CN(C(=O)C2)Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C21H26F2N4O2/c1-14(2)20-24-18(25-29-20)12-26-5-3-21(4-6-26)10-19(28)27(13-21)11-15-7-16(22)9-17(23)8-15/h7-9,14H,3-6,10-13H2,1-2H3
• InChIKey: WOLQABQNGUWFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[(5-isopropyl-1,2,4-oxadiazol-3-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): 2.3866296
• LogD (pH = 7.4): 3.1311505
• Log P: 3.157152
• 摩尔折射率: 105.9761 cm^3
• 极化性: 39.589798 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: 2.66
• LOG S: -4.42
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5