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

• ChemBase编号: 662149
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1c(C)noc1C)CCNCC2
• InChI: InChI=1S/C13H18N4O3/c1-8-10(9(2)20-16-8)7-17-11(18)13(15-12(17)19)3-5-14-6-4-13/h14H,3-7H2,1-2H3,(H,15,19)
• InChIKey: UIFAUVFDNVMSEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.031756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.154019
• LogD (pH = 7.4): -3.456153
• Log P: -1.3346859
• 摩尔折射率: 71.9348 cm^3
• 极化性: 27.151579 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: -0.03
• LOG S: -2.52
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2