N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-3-(pyridin-4-yl)propanamide

• ChemBase编号: 518496
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C(=O)CCc1ccncc1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C13H18N2O4S/c1-15(11-8-20(18,19)9-12(11)16)13(17)3-2-10-4-6-14-7-5-10/h4-7,11-12,16H,2-3,8-9H2,1H3/t11-,12-/m1/s1
• InChIKey: KJFAAAXCGFDIMJ-VXGBXAGGSA-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-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-3-(pyridin-4-yl)propanamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.695775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5484769
• LogD (pH = 7.4): -1.4336524
• Log P: -1.4319112
• 摩尔折射率: 72.6598 cm^3
• 极化性: 29.510168 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: -1.72
• LOG S: 0.08
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 4