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

• ChemBase编号: 606041
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC(n1c(ncc1)C)C
• Canonical SMILES: O=C1NC2(C(=O)N1CC(n1ccnc1C)C)CCNCC2
• InChI: InChI=1S/C14H21N5O2/c1-10(18-8-7-16-11(18)2)9-19-12(20)14(17-13(19)21)3-5-15-6-4-14/h7-8,10,15H,3-6,9H2,1-2H3,(H,17,21)
• InChIKey: LCTQARVSBLUGRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.533936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.135696
• LogD (pH = 7.4): -3.6616192
• Log P: -1.0875175
• 摩尔折射率: 76.939 cm^3
• 极化性: 29.85218 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3