(2S)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide

• ChemBase编号: 324441
• 分子式: C23H29FN4O3
• 平均质量: 428.4997632
• 单一同位素质量: 428.22236903
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)[C@@H](NC(=O)C)CC(C)C)c1nc(cnc1C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C)NC(=O)C)C
• InChI: InChI=1S/C23H29FN4O3/c1-12(2)6-20(28-15(5)29)23(30)26-11-18-8-16-7-17(24)9-19(22(16)31-18)21-14(4)25-10-13(3)27-21/h7,9-10,12,18,20H,6,8,11H2,1-5H3,(H,26,30)(H,28,29)/t18?,20-/m0/s1
• InChIKey: SHHATJWGGUPJIA-IJHRGXPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• IUPAC传统名: (2S)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• 别名: N~2~-acetyl-N~1~-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-leucinamide

理论计算性质

JChem

• Acid pKa: 12.26158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6578408
• LogD (pH = 7.4): 1.6578517
• Log P: 1.6578572
• 摩尔折射率: 113.7154 cm^3
• 极化性: 45.30582 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.04
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6