2-[(2-butyl-1H-imidazol-4-yl)methyl]-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 585238
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C1(=O)C2(CN(Cc3nc([nH]c3)CCCC)CC2)CCCN1C1CCCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C22H36N4O/c1-2-3-10-20-23-15-18(24-20)16-25-14-12-22(17-25)11-7-13-26(21(22)27)19-8-5-4-6-9-19/h15,19H,2-14,16-17H2,1H3,(H,23,24)
• InChIKey: MLZALKILFLAAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-butyl-1H-imidazol-4-yl)methyl]-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-butyl-1H-imidazol-4-yl)methyl]-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-butyl-1H-imidazol-4-yl)methyl]-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.286645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69886076
• LogD (pH = 7.4): 2.386566
• Log P: 3.341562
• 摩尔折射率: 108.93 cm^3
• 极化性: 42.600864 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6