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

• ChemBase编号: 835720
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc[nH]c1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1c[nH]cn1)C
• InChI: InChI=1S/C17H26N4O/c1-14(2)3-6-21-12-17(9-16(21)22)4-7-20(8-5-17)11-15-10-18-13-19-15/h3,10,13H,4-9,11-12H2,1-2H3,(H,18,19)
• InChIKey: GQRKFSIAEWZBTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2319527
• LogD (pH = 7.4): 0.28161213
• Log P: 0.6788652
• 摩尔折射率: 88.7126 cm^3
• 极化性: 33.956863 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: 1.25
• LOG S: -2.47
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4