N-(3,5-dimethylphenyl)-2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamide

• ChemBase编号: 679270
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(C(=O)N1CCC2(CC(=O)NC2)CC1)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-12-7-13(2)9-14(8-12)20-16(23)17(24)21-5-3-18(4-6-21)10-15(22)19-11-18/h7-9H,3-6,10-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: TZHDJZODKWJGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-2-oxo-2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetamide
• 别名: N-(3,5-dimethylphenyl)-2-oxo-2-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.270564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0541005
• LogD (pH = 7.4): 1.0540457
• Log P: 1.0541012
• 摩尔折射率: 92.0783 cm^3
• 极化性: 34.45301 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.15
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2