N-(2,4-dimethylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 705656
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)Nc1c(cc(cc1)C)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Nc2ccc(cc2C)C)CCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-4-22-14-20(8-7-18(22)24)9-11-23(12-10-20)19(25)21-17-6-5-15(2)13-16(17)3/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,25)
• InChIKey: MFXMRXOBESMTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(2,4-dimethylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.000093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5929568
• LogD (pH = 7.4): 2.5929568
• Log P: 2.5929568
• 摩尔折射率: 101.3842 cm^3
• 极化性: 38.038525 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.56
• LOG S: -3.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2