8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 641870
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c(onc1C)C)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C15H23N5O2/c1-10-12(11(2)22-18-10)9-20-7-5-15(6-8-20)13(21)16-14(17-15)19(3)4/h5-9H2,1-4H3,(H,16,17,21)
• InChIKey: ROIWOXWCCUBOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(3,5-dimethylisoxazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0546653
• LogD (pH = 7.4): -1.0149915
• Log P: -0.16590354
• 摩尔折射率: 84.5813 cm^3
• 极化性: 31.433735 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.85
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3