7-[(3-methoxyphenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 553528
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-12-22-19(23-16)20(26)25-10-8-21(15-25)7-4-9-24(14-21)13-17-5-3-6-18(11-17)27-2/h3,5-6,11-12H,4,7-10,13-15H2,1-2H3,(H,22,23)
• InChIKey: MECPFWQXEMOYDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methoxybenzyl)-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.243284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1226658
• LogD (pH = 7.4): 0.624894
• Log P: 1.7762674
• 摩尔折射率: 105.8107 cm^3
• 极化性: 40.503883 Å^3
• 极化表面积: 61.46 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: 1.98
• LOG S: -4.1
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3