N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 653994
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C21H26FN3O3/c1-12-8-13(2)24-21(28)18(12)20(27)23-10-14-9-15(11-26)25(3)19(14)16-6-4-5-7-17(16)22/h4-8,14-15,19,26H,9-11H2,1-3H3,(H,23,27)(H,24,28)/t14-,15+,19-/m1/s1
• InChIKey: BNZITMIUSQPCGX-ZRGWGRIASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0352955
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6805742
• LogD (pH = 7.4): 0.08927332
• Log P: 0.84727454
• 摩尔折射率: 106.9706 cm^3
• 极化性: 40.252224 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -3.04
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5