2-(2-hydroxyethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 767313
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2[nH]cc(n2)C)CCC1=O
• InChI: InChI=1S/C16H26N4O2/c1-13-10-17-14(18-13)11-19-6-4-16(5-7-19)3-2-15(22)20(12-16)8-9-21/h10,21H,2-9,11-12H2,1H3,(H,17,18)
• InChIKey: TXLFMHOLHZGVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.998899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.588292
• LogD (pH = 7.4): -1.0671521
• Log P: -0.8048495
• 摩尔折射率: 84.9284 cm^3
• 极化性: 32.91512 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.67
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4