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

• ChemBase编号: 634987
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)N[C@H](C(=O)N)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)N[C@H](C(=O)N)C
• InChI: InChI=1S/C22H27N3O3/c1-14(22(23)28)24-20(27)13-17-15(2)25(12-11-16-7-4-3-5-8-16)18-9-6-10-19(26)21(17)18/h3-5,7-8,14H,6,9-13H2,1-2H3,(H2,23,28)(H,24,27)/t14-/m0/s1
• InChIKey: DXNMKCNDCRCQBO-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.695472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8557608
• LogD (pH = 7.4): 1.8557589
• Log P: 1.8557608
• 摩尔折射率: 108.9582 cm^3
• 极化性: 41.236862 Å^3
• 极化表面积: 94.19 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: 2
• Log P: 1.89
• LOG S: -3.69
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 7