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

• ChemBase编号: 727615
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ncc[nH]1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C13H20N4O/c1-16-10-13(8-12(16)18)2-6-17(7-3-13)9-11-14-4-5-15-11/h4-5H,2-3,6-10H2,1H3,(H,14,15)
• InChIKey: RCNYLTOVYBDGJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1663003
• LogD (pH = 7.4): -0.87015796
• Log P: -0.6906863
• 摩尔折射率: 69.4436 cm^3
• 极化性: 26.838907 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.19
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2