N,N-diethyl-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 362213
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: c1([nH]c(nc1C)CC)CN1CC2(N(CC1)C)CCN(C(=O)N(CC)CC)CC2
• Canonical SMILES: CCN(C(=O)N1CCC2(CC1)CN(CCN2C)Cc1[nH]c(nc1C)CC)CC
• InChI: InChI=1S/C21H38N6O/c1-6-19-22-17(4)18(23-19)15-25-14-13-24(5)21(16-25)9-11-27(12-10-21)20(28)26(7-2)8-3/h6-16H2,1-5H3,(H,22,23)
• InChIKey: BEXOQYYHYJDSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N,N-diethyl-4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N,N-diethyl-4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2665567
• LogD (pH = 7.4): -0.6634674
• Log P: 0.5231557
• 摩尔折射率: 114.7214 cm^3
• 极化性: 44.074013 Å^3
• 极化表面积: 58.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.08
• 极化表面积: 58.71 Å^2
• 可自由旋转的化学键: 5