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

• ChemBase编号: 456790
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1n(ccn1)C)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1nccn1C)C
• InChI: InChI=1S/C18H28N4O/c1-15(2)4-8-22-14-18(12-17(22)23)5-9-21(10-6-18)13-16-19-7-11-20(16)3/h4,7,11H,5-6,8-10,12-14H2,1-3H3
• InChIKey: YYRPSXBXERYKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -0.76202506
• LogD (pH = 7.4): 0.6577868
• Log P: 0.89423585
• 摩尔折射率: 93.4585 cm^3
• 极化性: 35.718376 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.99
• LOG S: -3.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4