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

• ChemBase编号: 428005
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nccn1C)CC(C)(C)C
• InChI: InChI=1S/C18H30N4O/c1-17(2,3)13-22-9-5-6-18(16(22)23)7-10-21(14-18)12-15-19-8-11-20(15)4/h8,11H,5-7,9-10,12-14H2,1-4H3
• InChIKey: QFHMBTFEWDRJKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71254504
• LogD (pH = 7.4): 0.9559911
• Log P: 1.6672281
• 摩尔折射率: 92.5344 cm^3
• 极化性: 35.95947 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4