N-(3,5-dimethylphenyl)-3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 750834
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(cc(c1)C)C)CC2)C(C)C
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-15(2)24-14-21(6-5-19(24)25)7-9-23(10-8-21)20(26)22-18-12-16(3)11-17(4)13-18/h11-13,15H,5-10,14H2,1-4H3,(H,22,26)
• InChIKey: UDRGMJLCIIIIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(3,5-dimethylphenyl)-2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.435824
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0095315
• LogD (pH = 7.4): 3.0095315
• Log P: 3.009532
• 摩尔折射率: 105.803 cm^3
• 极化性: 39.879353 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: 2.91
• LOG S: -4.29
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2