2,2-dimethyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 865323
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N2O3/c1-14-4-6-16(7-5-14)22-9-8-15(13-22)12-21-19(24)18-10-17(23)11-20(2,3)25-18/h4-7,10,15H,8-9,11-13H2,1-3H3,(H,21,24)
• InChIKey: AWXLVKJYMJJGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-4-oxo-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.157933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0991328
• LogD (pH = 7.4): 2.4179955
• Log P: 2.4240444
• 摩尔折射率: 99.9019 cm^3
• 极化性: 37.448196 Å^3
• 极化表面积: 58.64 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: 1.88
• LOG S: -3.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4