8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 329177
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1n(cnc1)CC)CC2)CC=C(C)C
• Canonical SMILES: CCn1cncc1CN1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H30N4O/c1-4-22-15-20-12-17(22)13-21-9-6-19(7-10-21)11-18(24)23(14-19)8-5-16(2)3/h5,12,15H,4,6-11,13-14H2,1-3H3
• InChIKey: WYYRRHKBQUUAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-ethylimidazol-4-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2466323
• LogD (pH = 7.4): 0.36952376
• Log P: 1.0978785
• 摩尔折射率: 98.7576 cm^3
• 极化性: 37.55964 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5