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

• ChemBase编号: 580873
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCCc2nc(no2)c2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H25N5O3/c1-24-11-4-8-20(19(24)27)9-12-25(14-20)17(26)7-2-6-16-22-18(23-28-16)15-5-3-10-21-13-15/h3,5,10,13H,2,4,6-9,11-12,14H2,1H3
• InChIKey: ODFNSUOHKGVPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-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): 1.0173582
• LogD (pH = 7.4): 1.0230715
• Log P: 1.023145
• 摩尔折射率: 114.0918 cm^3
• 极化性: 39.755684 Å^3
• 极化表面积: 92.43 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: 1.31
• LOG S: -3.11
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5