(2R)-2-acetamido-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

• ChemBase编号: 480078
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)[C@H](NC(=O)C)C)cc2)c1ccc(cc1)F
• Canonical SMILES: CC(=O)N[C@@H](C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H22FN3O2/c1-12-18-10-15(11-23-21(27)13(2)24-14(3)26)4-9-19(18)25-20(12)16-5-7-17(22)8-6-16/h4-10,13,25H,11H2,1-3H3,(H,23,27)(H,24,26)/t13-/m1/s1
• InChIKey: MCLRNVUISZOTSQ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• IUPAC传统名: (2R)-2-acetamido-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide
• 别名: (2R)-2-(acetylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.197714
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7034535
• LogD (pH = 7.4): 2.703453
• Log P: 2.7034538
• 摩尔折射率: 102.6304 cm^3
• 极化性: 41.343742 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5