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

• ChemBase编号: 356846
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O3/c1-2-22-13-19(26-18(22)25)6-10-23(11-7-19)17(24)15-5-3-4-14(12-15)16-20-8-9-21-16/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H,20,21)
• InChIKey: NVXOTMLIVLHADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.1595818
• 摩尔折射率: 107.0013 cm^3
• 极化性: 37.27112 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.6241255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49526772
• LogD (pH = 7.4): 1.1310781

Provided by Chembridge

• Log P: 1.14
• LOG S: -2.76
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1