2-(4-methyl-1H-imidazole-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 492447
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)c2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-5-3-6-17(11-15)13-24-9-4-7-21(20(24)27)8-10-25(14-21)19(26)18-22-12-16(2)23-18/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: XTFQBVFCDGUHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazole-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methyl-1H-imidazole-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.241802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8496815
• LogD (pH = 7.4): 1.8514038
• Log P: 1.8514868
• 摩尔折射率: 104.22 cm^3
• 极化性: 39.439 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.38
• LOG S: -4.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3