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

• ChemBase编号: 438541
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ncc[nH]1)CC(C)(C)C
• InChI: InChI=1S/C17H28N4O/c1-16(2,3)12-21-9-4-5-17(15(21)22)6-10-20(13-17)11-14-18-7-8-19-14/h7-8H,4-6,9-13H2,1-3H3,(H,18,19)
• InChIKey: NTGHHAVGXXTRCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7402834
• LogD (pH = 7.4): 0.86571366
• Log P: 1.4435521
• 摩尔折射率: 87.6377 cm^3
• 极化性: 34.19901 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: 1.82
• LOG S: -1.89
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4