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

• ChemBase编号: 453245
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)[C@H](NC(=O)C)CC)cc2)c1ccc(cc1)F
• Canonical SMILES: CC[C@H](C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)NC(=O)C
• InChI: InChI=1S/C22H24FN3O2/c1-4-19(25-14(3)27)22(28)24-12-15-5-10-20-18(11-15)13(2)21(26-20)16-6-8-17(23)9-7-16/h5-11,19,26H,4,12H2,1-3H3,(H,24,28)(H,25,27)/t19-/m1/s1
• InChIKey: PKPIIPWYPQEHQY-LJQANCHMSA-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}butanamide
• IUPAC传统名: (2R)-2-acetamido-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide
• 别名: (2R)-2-(acetylamino)-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.17528
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.225976
• LogD (pH = 7.4): 3.2259755
• Log P: 3.225976
• 摩尔折射率: 107.1544 cm^3
• 极化性: 43.18805 Å^3
• 极化表面积: 73.99 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: 2
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.71
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6