N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 511956
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H22FN3O3/c1-12-7-13(2)23(3)20(27)18(12)19(26)22-16-9-17(25)24(11-16)10-14-5-4-6-15(21)8-14/h4-8,16H,9-11H2,1-3H3,(H,22,26)
• InChIKey: YRDAYAHRXXBCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4981985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80077094
• LogD (pH = 7.4): 0.80077094
• Log P: 0.80077124
• 摩尔折射率: 100.7661 cm^3
• 极化性: 37.498875 Å^3
• 极化表面积: 69.72 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: 0.75
• LOG S: -2.55
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4