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

• ChemBase编号: 764248
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(ocn1)C(C)C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1ncoc1C(C)C)CCNCC2
• InChI: InChI=1S/C14H20N4O3/c1-9(2)11-10(16-8-21-11)7-18-12(19)14(17-13(18)20)3-5-15-6-4-14/h8-9,15H,3-7H2,1-2H3,(H,17,20)
• InChIKey: MDCHWVDRZYVHOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.066885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7390463
• LogD (pH = 7.4): -3.0413024
• Log P: -0.9086814
• 摩尔折射率: 75.0841 cm^3
• 极化性: 29.05114 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.7
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3