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

• ChemBase编号: 671417
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c2c(C(=O)N3CCC4(OC(=O)N(C4)CC)CC3)cccc2)n(ccn1)C
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C20H24N4O3/c1-3-23-14-20(27-19(23)26)8-11-24(12-9-20)18(25)16-7-5-4-6-15(16)17-21-10-13-22(17)2/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3
• InChIKey: QGEXKOSESAGJAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.891069
• LogD (pH = 7.4): 1.3692464
• Log P: 1.3832579
• 摩尔折射率: 111.898 cm^3
• 极化性: 39.034214 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3