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

• ChemBase编号: 595337
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)Nc1cccc(c1C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-5-4-6-16(15(14)2)20-18(24)22-11-9-19(10-12-22)8-7-17(23)21(3)13-19/h4-6H,7-13H2,1-3H3,(H,20,24)
• InChIKey: SKEJLUWSXZXWAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.615257
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2361488
• LogD (pH = 7.4): 2.2361486
• Log P: 2.2361488
• 摩尔折射率: 96.6356 cm^3
• 极化性: 36.19849 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1