7-[(3,4-difluorophenyl)methyl]-2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 784028
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)nonc1C
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)C(=O)c1nonc1C
• InChI: InChI=1S/C19H22F2N4O2/c1-13-17(23-27-22-13)18(26)25-8-6-19(12-25)5-2-7-24(11-19)10-14-3-4-15(20)16(21)9-14/h3-4,9H,2,5-8,10-12H2,1H3
• InChIKey: SLQDNBYJPBMTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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): 0.019029154
• LogD (pH = 7.4): 1.6229068
• Log P: 1.9349633
• 摩尔折射率: 97.3469 cm^3
• 极化性: 35.751648 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.99
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3