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

• ChemBase编号: 837213
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: C12(C(=O)N(CCC3CCCCC3)CCC2)CN(Cc2nc([nH]c2)CCCC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(C1)CCCN(C2=O)CCC1CCCCC1
• InChI: InChI=1S/C24H40N4O/c1-2-3-10-22-25-17-21(26-22)18-27-16-13-24(19-27)12-7-14-28(23(24)29)15-11-20-8-5-4-6-9-20/h17,20H,2-16,18-19H2,1H3,(H,25,26)
• InChIKey: MEHFGNNSALYJGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3346643
• LogD (pH = 7.4): 3.0195637
• Log P: 4.0231895
• 摩尔折射率: 118.3388 cm^3
• 极化性: 46.28674 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.54
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8