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

• ChemBase编号: 830808
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1n(cnc1)C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cncn1C)CCNCC2
• InChI: InChI=1S/C12H17N5O2/c1-16-8-14-6-9(16)7-17-10(18)12(15-11(17)19)2-4-13-5-3-12/h6,8,13H,2-5,7H2,1H3,(H,15,19)
• InChIKey: AOWUWXYXOMJIIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.35291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3042226
• LogD (pH = 7.4): -4.1609817
• Log P: -1.8515048
• 摩尔折射率: 68.4806 cm^3
• 极化性: 26.185984 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2