(2R)-N-[(2S)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide

• ChemBase编号: 3857
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: CC(C)C[C@@H](C(=O)NC[C@H](O)CNS(=O)(=O)c1ccccn1)c1cccc(c1)c1ccccc1
• Canonical SMILES: O[C@H](CNS(=O)(=O)c1ccccn1)CNC(=O)[C@@H](c1cccc(c1)c1ccccc1)CC(C)C
• InChI: InChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24+/m0/s1
• InChIKey: YCDHZDINQZLSRR-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[(2S)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide
• IUPAC传统名: (2R)-N-[(2S)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide
• 别名: 1-[2-(3-Biphenyl)-4-Methylvaleryl)]Amino-3-(2-Pyridylsulfonyl)Amino-2-Propanone

登记号

• PubChem SID: 46506469; 160967294
• PubChem CID: 46936931

理论计算性质

JChem

• Acid pKa: 8.863549
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7718067
• LogD (pH = 7.4): 3.7589886
• Log P: 3.7719736
• 摩尔折射率: 132.8085 cm^3
• 极化性: 53.647804 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -5.28
• 溶解度: 2.52e-03 g/l

详细说明

DrugBank - DB04244

Drug information: experimental