(2S)-2-(2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}acetamido)propanamide

• ChemBase编号: 372025
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@H](C(=O)N)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)N[C@H](C(=O)N)C
• InChI: InChI=1S/C21H24FN3O3/c1-12(21(23)28)24-19(27)10-16-13(2)25(11-14-6-8-15(22)9-7-14)17-4-3-5-18(26)20(16)17/h6-9,12H,3-5,10-11H2,1-2H3,(H2,23,28)(H,24,27)/t12-/m0/s1
• InChIKey: NICUPWAZMKQZJJ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}acetamido)propanamide
• IUPAC传统名: (2S)-2-(2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}acetamido)propanamide
• 别名: N~2~-{[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetyl}-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.258583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7098014
• LogD (pH = 7.4): 1.7097962
• Log P: 1.7098016
• 摩尔折射率: 104.4196 cm^3
• 极化性: 39.17101 Å^3
• 极化表面积: 94.19 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.42
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 6