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

• ChemBase编号: 330091
• 分子式: C15H18ClN3O4S
• 平均质量: 371.83912
• 单一同位素质量: 371.07065475
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(no1)Cc1c(Cl)cccc1)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3O4S/c1-19(12-8-24(21,22)9-13(12)20)7-15-17-14(18-23-15)6-10-4-2-3-5-11(10)16/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1
• InChIKey: QJWAXQSWTPJPLU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-[({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-[({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}(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): 0.88141876
• LogD (pH = 7.4): 0.9155845
• Log P: 0.91603816
• 摩尔折射率: 89.9294 cm^3
• 极化性: 35.434273 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: 0.7
• LOG S: -0.71
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5