8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 410556
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(onc1COC)CN1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-23-13-17(16-6-4-3-5-7-16)12-20(23)8-10-24(11-9-20)14-19-21-18(15-25-2)22-26-19/h3-7,17H,8-15H2,1-2H3
• InChIKey: SXIZHPNJRYPDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8949772
• LogD (pH = 7.4): -0.78876966
• Log P: 1.9268746
• 摩尔折射率: 103.0699 cm^3
• 极化性: 39.334328 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.71
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5