2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 724104
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C12(C(=O)N(CCC2)CCC)CN(Cc2oc(nn2)c2cc(F)ccc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C20H25FN4O2/c1-2-9-25-10-4-7-20(19(25)26)8-11-24(14-20)13-17-22-23-18(27-17)15-5-3-6-16(21)12-15/h3,5-6,12H,2,4,7-11,13-14H2,1H3
• InChIKey: GXQJTWYJDKRILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6970931
• LogD (pH = 7.4): 1.0767716
• Log P: 1.9679604
• 摩尔折射率: 112.0568 cm^3
• 极化性: 38.770252 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: 2.36
• LOG S: -3.93
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5