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

• ChemBase编号: 397765
• 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(c(cc1)C)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)Nc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-16-4-5-18(14-17(16)2)22-20(26)23-10-8-21(9-11-23)7-6-19(25)24(15-21)12-13-27-3/h4-5,14H,6-13,15H2,1-3H3,(H,22,26)
• InChIKey: VYIZVLRJCNGEAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.804061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1891732
• LogD (pH = 7.4): 2.1891732
• Log P: 2.1891735
• 摩尔折射率: 107.6791 cm^3
• 极化性: 40.579243 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