2-(4-methyl-1H-imidazole-2-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 821259
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)20-7-5-19(6-8-20)14-26-11-4-9-23(15-26)10-12-27(16-23)22(28)21-24-13-18(3)25-21/h5-8,13,17H,4,9-12,14-16H2,1-3H3,(H,24,25)
• InChIKey: VBHAQRJNSYPPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazole-2-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-isopropylbenzyl)-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.244362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.039291058
• LogD (pH = 7.4): 1.6841928
• Log P: 3.178948
• 摩尔折射率: 113.5383 cm^3
• 极化性: 43.43597 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.55
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3