N-(3,3-diphenylpropyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 318830
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)c1nc(c[nH]1)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1[nH]cc(n1)C)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H32N4O2/c1-20-19-30-25(31-20)27(34)32-16-13-28(14-17-32)18-24(28)26(33)29-15-12-23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,19,23-24H,12-18H2,1H3,(H,29,33)(H,30,31)
• InChIKey: WUHQGASPEUUQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-(4-methyl-1H-imidazole-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-[(4-methyl-1H-imidazol-2-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.243303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.151585
• LogD (pH = 7.4): 3.153311
• Log P: 3.1533937
• 摩尔折射率: 132.8878 cm^3
• 极化性: 50.947018 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -6.78
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7