N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 616697
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2n(ccc2)C)C1)Cc1c(F)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1F)NC(=O)c1cccn1C
• InChI: InChI=1S/C20H25FN4O2/c1-3-22-19(26)18-11-15(23-20(27)17-9-6-10-24(17)2)13-25(18)12-14-7-4-5-8-16(14)21/h4-10,15,18H,3,11-13H2,1-2H3,(H,22,26)(H,23,27)/t15-,18+/m1/s1
• InChIKey: RQFLYCAWEVPSKA-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• 别名: (4R)-N-ethyl-1-(2-fluorobenzyl)-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.78527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9667282
• LogD (pH = 7.4): 1.5525188
• Log P: 1.5686259
• 摩尔折射率: 102.2782 cm^3
• 极化性: 38.6448 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.07
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6