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

• ChemBase编号: 610563
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1onc(c1)C1CCCCC1)CCNCC2
• InChI: InChI=1S/C17H24N4O3/c22-15-17(6-8-18-9-7-17)19-16(23)21(15)11-13-10-14(20-24-13)12-4-2-1-3-5-12/h10,12,18H,1-9,11H2,(H,19,23)
• InChIKey: AZUWMCYNACDHQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0793495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3200517
• LogD (pH = 7.4): -1.6223735
• Log P: 0.51811117
• 摩尔折射率: 87.8648 cm^3
• 极化性: 33.826874 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: 1.57
• LOG S: -2.96
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3