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

• ChemBase编号: 856192
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1noc(c1)C1CC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1noc(c1)C1CC1)CCNCC2
• InChI: InChI=1S/C14H18N4O3/c19-12-14(3-5-15-6-4-14)16-13(20)18(12)8-10-7-11(21-17-10)9-1-2-9/h7,9,15H,1-6,8H2,(H,16,20)
• InChIKey: YQUIEMATWNVJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7801032
• LogD (pH = 7.4): -3.0822477
• Log P: -0.96567905
• 摩尔折射率: 74.0145 cm^3
• 极化性: 28.342806 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: 0.1
• LOG S: -2.71
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3