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

• ChemBase编号: 780088
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)n(cnc1)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1cncn1C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-25-15-19(18-7-5-4-6-8-18)13-22(16-25)9-11-26(12-10-22)21(27)20-14-23-17-24(20)2/h4-8,14,17,19H,3,9-13,15-16H2,1-2H3
• InChIKey: ADDYGQLIHGMMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5309143
• LogD (pH = 7.4): -0.21732715
• Log P: 1.9884737
• 摩尔折射率: 109.5106 cm^3
• 极化性: 41.58707 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: 2.32
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3