N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 386772
• 分子式: C12H18N2O4S2
• 平均质量: 318.41232
• 单一同位素质量: 318.07079907
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2nc(sc2)CCC)C)[C@@H](C1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C12H18N2O4S2/c1-3-4-11-13-8(5-19-11)12(16)14(2)9-6-20(17,18)7-10(9)15/h5,9-10,15H,3-4,6-7H2,1-2H3/t9-,10-/m1/s1
• InChIKey: RWBYXKLGZLDNLG-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.69509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32616267
• LogD (pH = 7.4): -0.32616073
• Log P: -0.3261605
• 摩尔折射率: 74.6693 cm^3
• 极化性: 29.845182 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.71
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 4