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

• ChemBase编号: 458468
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCOC)CC1)Nc1cc(cc(c1)C)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)Nc2cc(C)cc(c2)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-16-12-17(2)14-18(13-16)22-20(26)23-8-6-21(7-9-23)5-4-19(25)24(15-21)10-11-27-3/h12-14H,4-11,15H2,1-3H3,(H,22,26)
• InChIKey: GCFXWDFRQMLWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1891732
• LogD (pH = 7.4): 2.189173
• Log P: 2.1891735
• 摩尔折射率: 107.6791 cm^3
• 极化性: 40.579773 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: 2.04
• LOG S: -3.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4