(2S)-2-amino-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-hydroxybutanamide

• ChemBase编号: 471794
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)[C@@H](N)CCO)cc2)c1c(F)cccc1
• Canonical SMILES: OCC[C@@H](C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)N
• InChI: InChI=1S/C20H22FN3O2/c1-12-15-10-13(11-23-20(26)17(22)8-9-25)6-7-18(15)24-19(12)14-4-2-3-5-16(14)21/h2-7,10,17,24-25H,8-9,11,22H2,1H3,(H,23,26)/t17-/m0/s1
• InChIKey: GGJXZUFBAIGNSR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-hydroxybutanamide
• IUPAC传统名: (2S)-2-amino-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-hydroxybutanamide
• 别名: N~1~-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-L-homoserinamide

理论计算性质

JChem

• Acid pKa: 14.789111
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.54658544
• LogD (pH = 7.4): 1.1436638
• Log P: 1.8976568
• 摩尔折射率: 99.5957 cm^3
• 极化性: 40.454906 Å^3
• 极化表面积: 91.14 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: 4
• Log P: 2.73
• LOG S: -4.12
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 6