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

• ChemBase编号: 428233
• 分子式: C16H18F3N3O4S
• 平均质量: 405.3920296
• 单一同位素质量: 405.09701173
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(no1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O4S/c1-22(12-8-27(24,25)9-13(12)23)7-15-20-14(21-26-15)6-10-3-2-4-11(5-10)16(17,18)19/h2-5,12-13,23H,6-9H2,1H3/t12-,13-/m1/s1
• InChIKey: NWPOQLXLSPQPDW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-{methyl[(3-{[3-(trifluoromethyl)phenyl]methyl}-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-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[methyl({3-[3-(trifluoromethyl)benzyl]-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): 1.1955221
• LogD (pH = 7.4): 1.2297198
• Log P: 1.2301738
• 摩尔折射率: 91.0983 cm^3
• 极化性: 34.783863 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.73
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5