1-methyl-4-(4-methyl-1H-imidazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 843176
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCNCC3)c(nc[nH]1)C
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C14H23N5O/c1-11-12(17-10-16-11)13(20)19-8-7-18(2)14(9-19)3-5-15-6-4-14/h10,15H,3-9H2,1-2H3,(H,16,17)
• InChIKey: ADIGBNGEJURZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methyl-1H-imidazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-(5-methyl-3H-imidazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 10.959903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.334591
• LogD (pH = 7.4): -3.837611
• Log P: -1.6825179
• 摩尔折射率: 78.4497 cm^3
• 极化性: 29.925505 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.47
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 1