(2S)-1-acetyl-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 470263
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)[C@H]1N(C(=O)C)CCC1)F
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
• InChI: InChI=1S/C20H21FN4O3/c1-12(26)25-6-2-3-18(25)20(27)24-10-15-8-13-7-14(21)9-16(19(13)28-15)17-11-22-4-5-23-17/h4-5,7,9,11,15,18H,2-3,6,8,10H2,1H3,(H,24,27)/t15?,18-/m0/s1
• InChIKey: KAVWHBNBJIOHJO-PKHIMPSTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41366956
• LogD (pH = 7.4): 0.41367218
• Log P: 0.41367227
• 摩尔折射率: 98.5479 cm^3
• 极化性: 39.227997 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 1.26
• LOG S: -3.27
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4