6-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 843146
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)CC(NC(=O)c2nc(ccc2)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cccc(n1)C(=O)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c1-15-6-4-11-20(23-15)22(27)24-18-12-21(26)25(14-18)13-17-9-5-8-16-7-2-3-10-19(16)17/h2-11,18H,12-14H2,1H3,(H,24,27)
• InChIKey: ZYMGAQIMUPXLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: 6-methyl-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.762975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.304612
• LogD (pH = 7.4): 2.3047066
• Log P: 2.3047078
• 摩尔折射率: 103.2593 cm^3
• 极化性: 40.825623 Å^3
• 极化表面积: 62.3 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: 4.06
• LOG S: -4.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4