9-[2-(1H-imidazol-2-yl)benzoyl]-3-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 456712
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C21H28N4O/c1-24-14-8-21(9-15-24)7-4-13-25(16-10-21)20(26)18-6-3-2-5-17(18)19-22-11-12-23-19/h2-3,5-6,11-12H,4,7-10,13-16H2,1H3,(H,22,23)
• InChIKey: VRVLKZZLKUBENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1H-imidazol-2-yl)benzoyl]-3-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-[2-(1H-imidazol-2-yl)benzoyl]-3-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[2-(1H-imidazol-2-yl)benzoyl]-3-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 12.356471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7233392
• LogD (pH = 7.4): -0.27052462
• Log P: 2.3026433
• 摩尔折射率: 115.2778 cm^3
• 极化性: 40.579468 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2