9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 599393
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(onc1COC)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-24-13-18(17-6-4-3-5-7-17)12-21(16-24)8-10-25(11-9-21)14-20-22-19(15-26-2)23-27-20/h3-7,18H,8-16H2,1-2H3
• InChIKey: MMZHXRMTXRZJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.307109
• LogD (pH = 7.4): 0.22790606
• Log P: 2.5614018
• 摩尔折射率: 107.7248 cm^3
• 极化性: 41.175472 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: 2.69
• LOG S: -3.19
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5