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

• ChemBase编号: 389283
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(noc1c1ccc(cc1)C)CN1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1noc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O3/c1-16-4-6-17(7-5-16)19-22-18(23-28-19)14-24-11-9-21(15-24)8-3-10-25(20(21)26)12-13-27-2/h4-7H,3,8-15H2,1-2H3
• InChIKey: AENBWKPXSATSAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6337437
• LogD (pH = 7.4): 2.2766066
• Log P: 2.6332803
• 摩尔折射率: 118.5267 cm^3
• 极化性: 41.55145 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.49
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6