(2S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

• ChemBase编号: 212549
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)C)c2)C
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C21H26N4O3/c1-11(2)18(10-26)25-20(27)13(4)23-21(28)17-9-15-14-7-5-6-8-16(14)24-19(15)12(3)22-17/h5-9,11,13,18,24,26H,10H2,1-4H3,(H,23,28)(H,25,27)/t13-,18+/m0/s1
• InChIKey: DKPUFUPKZQKGIQ-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide
• IUPAC传统名: (2S)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

登记号

• PubChem SID: 164268459
• PubChem CID: 8015804

理论计算性质

• Acid pKa: 12.879308
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.542121
• LogD (pH = 7.4): 1.5421971
• Log P: 1.5421994
• 摩尔折射率: 106.514 cm^3
• 极化性: 43.312584 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds