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

• ChemBase编号: 381413
• 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(nc(o1)C)C
• Canonical SMILES: Cc1oc(c(n1)C)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C13H18N4O3/c1-8-10(20-9(2)15-8)7-17-11(18)13(16-12(17)19)3-5-14-6-4-13/h14H,3-7H2,1-2H3,(H,16,19)
• InChIKey: PEZAHUXIXXXLCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.02889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.733137
• LogD (pH = 7.4): -4.0352993
• Log P: -1.9142467
• 摩尔折射率: 70.3707 cm^3
• 极化性: 27.15238 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: -0.4
• LOG S: -2.2
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2