2-[(1-methyl-1H-imidazol-2-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 647300
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C21H28N4O/c1-17-5-3-6-18(13-17)14-25-10-4-7-21(20(25)26)8-11-24(16-21)15-19-22-9-12-23(19)2/h3,5-6,9,12-13H,4,7-8,10-11,14-16H2,1-2H3
• InChIKey: BJGRPNQHNOHCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-imidazol-2-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(1-methylimidazol-2-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.114018664
• LogD (pH = 7.4): 1.5565984
• Log P: 2.2828186
• 摩尔折射率: 104.0459 cm^3
• 极化性: 39.95254 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.94
• LOG S: -2.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4