N-(2-ethylphenyl)-2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoacetamide

• ChemBase编号: 403829
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(C(=O)N1CCC2(CN(CC2)C)CC1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C19H27N3O2/c1-3-15-6-4-5-7-16(15)20-17(23)18(24)22-12-9-19(10-13-22)8-11-21(2)14-19/h4-7H,3,8-14H2,1-2H3,(H,20,23)
• InChIKey: IADSOGAXBDLQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoacetamide
• IUPAC传统名: N-(2-ethylphenyl)-2-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoacetamide
• 别名: N-(2-ethylphenyl)-2-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.331402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2128042
• LogD (pH = 7.4): 0.10562846
• Log P: 2.0302608
• 摩尔折射率: 96.9093 cm^3
• 极化性: 36.66382 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3