2-methyl-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 765523
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1CCC(=O)N1CCC2(N=C(NC2=O)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)N=C(NC2=O)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-13-20-18(26)19(22-13)9-11-24(12-10-19)16(25)8-7-15-21-17(23-27-15)14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,20,22,26)
• InChIKey: WKHOTDUGWYZXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8139697
• LogD (pH = 7.4): 0.81800044
• Log P: 0.81805265
• 摩尔折射率: 108.9641 cm^3
• 极化性: 37.693714 Å^3
• 极化表面积: 100.69 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: 1
• Log P: 1.91
• LOG S: -3.51
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4