1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenylpyrrolidin-2-one

• ChemBase编号: 685900
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)CC(C1)c1ccccc1)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-13-10-20-17(14(2)19(13)23-3)12-21-11-16(9-18(21)22)15-7-5-4-6-8-15/h4-8,10,16H,9,11-12H2,1-3H3
• InChIKey: SLBUCCIVGKLMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenylpyrrolidin-2-one
• 别名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6497186
• LogD (pH = 7.4): 2.5434117
• Log P: 2.6002877
• 摩尔折射率: 90.2003 cm^3
• 极化性: 34.754723 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.62
• LOG S: -3.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4