N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 456564
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C22H25N3O3/c1-12-13(2)20(21(27)23-14(12)3)22(28)24-17-10-19(26)25(11-17)18-8-15-6-4-5-7-16(15)9-18/h4-7,17-18H,8-11H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: MLPVLZZBFKJLFT-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]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.285475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0660703
• LogD (pH = 7.4): 1.0660212
• Log P: 1.0660713
• 摩尔折射率: 107.6698 cm^3
• 极化性: 40.751656 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3