7-(2,2-dimethylpropyl)-N-(2-methoxyphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 450718
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(C(=O)Nc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCC2(C1)CCCN(C2=O)CC(C)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2,3)14-23-12-7-10-21(18(23)25)11-13-24(15-21)19(26)22-16-8-5-6-9-17(16)27-4/h5-6,8-9H,7,10-15H2,1-4H3,(H,22,26)
• InChIKey: RMYJEWWXANUSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-N-(2-methoxyphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(2,2-dimethylpropyl)-N-(2-methoxyphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(2,2-dimethylpropyl)-N-(2-methoxyphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.880814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7413018
• LogD (pH = 7.4): 2.7412908
• Log P: 2.7413046
• 摩尔折射率: 106.6095 cm^3
• 极化性: 40.717247 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: 2.63
• LOG S: -4.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4