N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methylpyridine-2-carboxamide

• ChemBase编号: 486862
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)CC(NC(=O)c2nc(ccc2)C)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H21N3O2/c1-13-5-4-8-18(21-13)20(25)22-16-11-19(24)23(12-16)17-9-14-6-2-3-7-15(14)10-17/h2-8,16-17H,9-12H2,1H3,(H,22,25)
• InChIKey: ANFSFWLCMLMDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-6-methylpyridine-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-6-methyl-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): 1.7034519
• LogD (pH = 7.4): 1.7035466
• Log P: 1.7035478
• 摩尔折射率: 94.5439 cm^3
• 极化性: 36.266785 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.68
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3