2-methyl-9-(4-methyl-1H-imidazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 603549
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-16-19(23-15-22-16)20(26)25-10-8-21(9-11-25)12-18(13-24(2)14-21)17-6-4-3-5-7-17/h3-7,15,18H,8-14H2,1-2H3,(H,22,23)
• InChIKey: YJKCNBINTHKTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(4-methyl-1H-imidazole-5-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-(5-methyl-3H-imidazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 10.936068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9402924
• LogD (pH = 7.4): -0.42952245
• Log P: 1.4033403
• 摩尔折射率: 104.4568 cm^3
• 极化性: 39.749294 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: 2.29
• LOG S: -3.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2