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

• ChemBase编号: 624790
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: n1(c2c(c(c1C)CC(=O)NC[C@H](O)CO)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: OC[C@H](CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)O
• InChI: InChI=1S/C21H25FN2O4/c1-13-17(9-20(28)23-10-16(26)12-25)21-18(3-2-4-19(21)27)24(13)11-14-5-7-15(22)8-6-14/h5-8,16,25-26H,2-4,9-12H2,1H3,(H,23,28)/t16-/m0/s1
• InChIKey: JJPQWSJNLCEXRX-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.948558
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1495596
• LogD (pH = 7.4): 1.1495595
• Log P: 1.1495596
• 摩尔折射率: 104.2737 cm^3
• 极化性: 39.21539 Å^3
• 极化表面积: 91.56 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: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.8
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7