2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-methyl-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 317436
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1c(noc1CN1CC2(CN(CCC2)C)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-23-9-3-7-19(13-23)8-4-10-24(14-19)12-17-21-18(22-25-17)15-5-2-6-16(20)11-15/h2,5-6,11H,3-4,7-10,12-14H2,1H3
• InChIKey: ZCFUGBLODABJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-methyl-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-methyl-2,8-diazaspiro[5.5]undecane
• 别名: 2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-methyl-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46579075
• LogD (pH = 7.4): 1.822916
• Log P: 3.806391
• 摩尔折射率: 112.1423 cm^3
• 极化性: 39.429745 Å^3
• 极化表面积: 45.4 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: 3.77
• LOG S: -2.18
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3