3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 529781
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C12H16N4O3/c1-8-6-9(15-19-8)7-16-10(17)12(14-11(16)18)2-4-13-5-3-12/h6,13H,2-5,7H2,1H3,(H,14,18)
• InChIKey: AEIYXRHPLXIXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(5-methyl-3-isoxazolyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.967514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.203859
• LogD (pH = 7.4): -3.505866
• Log P: -1.4062179
• 摩尔折射率: 66.8211 cm^3
• 极化性: 25.403044 Å^3
• 极化表面积: 87.47 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: 2
• Log P: -0.49
• LOG S: -2.02
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2