3-methyl-7-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 685761
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc(on1)CCC(=O)N1CC2(OC(=O)N(C2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H22N4O4/c1-13-5-3-4-6-14(13)17-20-15(27-21-17)7-8-16(24)23-10-9-19(12-23)11-22(2)18(25)26-19/h3-6H,7-12H2,1-2H3
• InChIKey: WXUNDIKPVJVQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8444035
• LogD (pH = 7.4): 1.8444036
• Log P: 1.8444036
• 摩尔折射率: 108.4771 cm^3
• 极化性: 37.598286 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4