N-(3,5-dimethylphenyl)-6-[2-(1H-imidazol-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 840889
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)Cn1cncc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cn1cncc1)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-9-16(2)11-17(10-15)23-20(27)18-12-21(18)3-6-25(7-4-21)19(26)13-24-8-5-22-14-24/h5,8-11,14,18H,3-4,6-7,12-13H2,1-2H3,(H,23,27)
• InChIKey: RUZSBPQIJWRKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-[2-(1H-imidazol-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-[2-(imidazol-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-(1H-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3306301
• LogD (pH = 7.4): 1.7950634
• Log P: 1.8544403
• 摩尔折射率: 105.5728 cm^3
• 极化性: 39.632072 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.53
• LOG S: -4.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4