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

• ChemBase编号: 748698
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@H](CO)CC)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: CC[C@H](NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C22H27FN2O3/c1-3-17(13-26)24-21(28)11-18-14(2)25(12-15-7-9-16(23)10-8-15)19-5-4-6-20(27)22(18)19/h7-10,17,26H,3-6,11-13H2,1-2H3,(H,24,28)/t17-/m0/s1
• InChIKey: ASJJMHZFKKNQAH-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.718992
• LogD (pH = 7.4): 2.718992
• Log P: 2.718992
• 摩尔折射率: 107.254 cm^3
• 极化性: 40.396957 Å^3
• 极化表面积: 71.33 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.94
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7