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

• ChemBase编号: 411148
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(on1)c1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1noc(n1)c1ccccc1)CCNCC2
• InChI: InChI=1S/C16H17N5O3/c22-14-16(6-8-17-9-7-16)19-15(23)21(14)10-12-18-13(24-20-12)11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H,19,23)
• InChIKey: URXIBTOAEAGIHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.124121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6645968
• LogD (pH = 7.4): -1.8690937
• Log P: 0.31873065
• 摩尔折射率: 95.98 cm^3
• 极化性: 32.98003 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.79
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3