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

• ChemBase编号: 362038
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCCC2(C1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C26H31FN4O/c27-23-10-4-9-22(15-23)16-24-28-25(32-29-24)18-31-14-6-12-26(20-31)11-5-13-30(19-26)17-21-7-2-1-3-8-21/h1-4,7-10,15H,5-6,11-14,16-20H2
• InChIKey: BTKCGRVZVRMROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-benzyl-8-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[5.5]undecane
• 别名: 2-benzyl-8-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]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): 1.1259062
• LogD (pH = 7.4): 3.03888
• Log P: 5.077792
• 摩尔折射率: 126.1017 cm^3
• 极化性: 47.88151 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.79
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6