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

• ChemBase编号: 586002
• 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)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C19H27N3O2/c1-15-3-5-16(6-4-15)13-20-18(24)22-11-9-19(10-12-22)8-7-17(23)21(2)14-19/h3-6H,7-14H2,1-2H3,(H,20,24)
• InChIKey: IRPHHWCGPSEJMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.351009
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.429632
• LogD (pH = 7.4): 1.4296322
• Log P: 1.4296322
• 摩尔折射率: 94.6486 cm^3
• 极化性: 36.284233 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2