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

• ChemBase编号: 511838
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(on1)C1CCC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1noc(n1)C1CCC1)CCNCC2
• InChI: InChI=1S/C14H19N5O3/c20-12-14(4-6-15-7-5-14)17-13(21)19(12)8-10-16-11(22-18-10)9-2-1-3-9/h9,15H,1-8H2,(H,17,21)
• InChIKey: XPTCUYHBNUAMDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 29.345964 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
• Acid pKa: 10.9618225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3724792
• LogD (pH = 7.4): -2.576885
• Log P: -0.44744268
• 摩尔折射率: 77.3193 cm^3

Provided by Chembridge

• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.87