8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 488525
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccc(n3cncc3)cc1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H24N4O/c1-21-14-19(12-18(21)24)6-9-22(10-7-19)13-16-2-4-17(5-3-16)23-11-8-20-15-23/h2-5,8,11,15H,6-7,9-10,12-14H2,1H3
• InChIKey: UIVPAKOTGRWLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[4-(imidazol-1-yl)phenyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(1H-imidazol-1-yl)benzyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.548427
• LogD (pH = 7.4): -0.53371483
• Log P: 1.1177818
• 摩尔折射率: 105.1102 cm^3
• 极化性: 37.11028 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3