(3S,4S)-3-hydroxy-4-[methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 384135
• 分子式: C15H16F3N3O4S
• 平均质量: 391.3654496
• 单一同位素质量: 391.08136167
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(no1)c1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O4S/c1-21(11-7-26(23,24)8-12(11)22)6-13-19-14(20-25-13)9-2-4-10(5-3-9)15(16,17)18/h2-5,11-12,22H,6-8H2,1H3/t11-,12-/m1/s1
• InChIKey: GNNZKIWMHAYQBY-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1769017
• LogD (pH = 7.4): 1.266131
• Log P: 1.2673961
• 摩尔折射率: 97.1631 cm^3
• 极化性: 33.666977 Å^3
• 极化表面积: 96.53 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: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.56
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4