(2S,3R)-2-{[(2,5-dimethylthiophen-3-yl)methyl]amino}-3-hydroxybutanamide

• ChemBase编号: 532972
• 分子式: C11H18N2O2S
• 平均质量: 242.33782
• 单一同位素质量: 242.10889883
• SMILES: c1(c(sc(c1)C)C)CN[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NCc1cc(sc1C)C)O
• InChI: InChI=1S/C11H18N2O2S/c1-6-4-9(8(3)16-6)5-13-10(7(2)14)11(12)15/h4,7,10,13-14H,5H2,1-3H3,(H2,12,15)/t7-,10+/m1/s1
• InChIKey: ZKERIONZRKGCGQ-XCBNKYQSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{[(2,5-dimethylthiophen-3-yl)methyl]amino}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-{[(2,5-dimethylthiophen-3-yl)methyl]amino}-3-hydroxybutanamide
• 别名: N~2~-[(2,5-dimethyl-3-thienyl)methyl]-L-threoninamide

理论计算性质

JChem

• Acid pKa: 14.685674
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0821332
• LogD (pH = 7.4): 0.6355309
• Log P: 1.2132282
• 摩尔折射率: 64.8876 cm^3
• 极化性: 25.086994 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.48
• LOG S: -1.38
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5