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

• ChemBase编号: 526139
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncc[nH]1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H26N4O2/c1-3-4-13(2)20-12-16(22-15(20)21)5-9-19(10-6-16)11-14-17-7-8-18-14/h7-8,13H,3-6,9-12H2,1-2H3,(H,17,18)
• InChIKey: CJPJBWTXOORCMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.056713656
• LogD (pH = 7.4): 1.1385006
• Log P: 1.2350484
• 摩尔折射率: 84.4414 cm^3
• 极化性: 33.061195 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.19
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5