N-(2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 448687
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Nc1c(ccc(c1)C)OC)CC2)CC(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(CC1)CC(=O)N(C2)CC(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)13-24-14-21(12-19(24)25)7-9-23(10-8-21)20(26)22-17-11-16(3)5-6-18(17)27-4/h5-6,11,15H,7-10,12-14H2,1-4H3,(H,22,26)
• InChIKey: JERVNPZJDVPKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 2-isobutyl-N-(2-methoxy-5-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.888544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.36479
• LogD (pH = 7.4): 2.3647773
• Log P: 2.3647907
• 摩尔折射率: 107.2008 cm^3
• 极化性: 40.640526 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4