8-[(2-butyl-1H-imidazol-4-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 614111
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc([nH]c1)CCCC)CC2)CC=C(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H34N4O/c1-4-5-6-19-22-14-18(23-19)15-24-11-8-21(9-12-24)13-20(26)25(16-21)10-7-17(2)3/h7,14H,4-6,8-13,15-16H2,1-3H3,(H,22,23)
• InChIKey: XUJGTCFMYYSZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.286649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3885378
• LogD (pH = 7.4): 1.9661018
• Log P: 2.3916032
• 摩尔折射率: 106.9822 cm^3
• 极化性: 41.248745 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7