(2S)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 539574
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C20H21FN4O3/c1-10-8-22-11(2)18(24-10)12-5-13-6-14(28-19(13)15(21)7-12)9-23-20(27)16-3-4-17(26)25-16/h5,7-8,14,16H,3-4,6,9H2,1-2H3,(H,23,27)(H,25,26)/t14?,16-/m0/s1
• InChIKey: IXECESWLGTYTIE-WMCAAGNKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.51722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27390838
• LogD (pH = 7.4): 0.27364802
• Log P: 0.27394205
• 摩尔折射率: 98.1885 cm^3
• 极化性: 39.072334 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.38
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4