(2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide

• ChemBase编号: 5268
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1ccccc1NC(=S)N[C@@H](CC(C)C)C(=O)N[C@@H]1CO[C@@H](C1)O
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@@H]1CO[C@@H](C1)O)NC(=S)Nc1ccccc1)C
• InChI: InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1
• InChIKey: DBPWWBMTZYJGGV-KKUMJFAQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide
• IUPAC传统名: (2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide
• 别名: (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE

登记号

• PubChem SID: 160968697; 99444098
• PubChem CID: 6857711

理论计算性质

JChem

• Acid pKa: 9.432995
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.455844
• LogD (pH = 7.4): 2.4520857
• Log P: 2.4558933
• 摩尔折射率: 97.6827 cm^3
• 极化性: 38.084187 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.38
• LOG S: -3.97
• 溶解度: 3.75e-02 g/l

详细说明

DrugBank - DB07627

Drug information: experimental