2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 683825
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(N1CC2(CN(Cc3n(ccn3)CC)CC2)CCC1)c1c(C)cccc1
• Canonical SMILES: CCn1ccnc1CN1CCC2(C1)CCCN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H30N4O/c1-3-25-14-11-23-20(25)15-24-13-10-22(16-24)9-6-12-26(17-22)21(27)19-8-5-4-7-18(19)2/h4-5,7-8,11,14H,3,6,9-10,12-13,15-17H2,1-2H3
• InChIKey: WXGIPUZCKVUZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(1-ethylimidazol-2-yl)methyl]-7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78764904
• LogD (pH = 7.4): 2.2876027
• Log P: 2.5920956
• 摩尔折射率: 109.2923 cm^3
• 极化性: 41.578903 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.14
• LOG S: -3.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4