N-(4-ethylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 425519
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C17H23N3O2/c1-2-13-3-5-14(6-4-13)19-16(22)20-9-7-17(8-10-20)11-15(21)18-12-17/h3-6H,2,7-12H2,1H3,(H,18,21)(H,19,22)
• InChIKey: HKJJSQFLNJWYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(4-ethylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: N-(4-ethylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.660001
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4990513
• LogD (pH = 7.4): 1.4990512
• Log P: 1.4990515
• 摩尔折射率: 86.6977 cm^3
• 极化性: 32.5943 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.86
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2