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

• ChemBase编号: 332784
• 分子式: C12H17N3O4S
• 平均质量: 299.34608
• 单一同位素质量: 299.09397704
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2c(nccc2)NC)C)[C@@H](C1)O
• Canonical SMILES: CNc1ncccc1C(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C12H17N3O4S/c1-13-11-8(4-3-5-14-11)12(17)15(2)9-6-20(18,19)7-10(9)16/h3-5,9-10,16H,6-7H2,1-2H3,(H,13,14)/t9-,10-/m1/s1
• InChIKey: PPCUCBHAHPMTFM-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-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-2-(methylamino)pyridine-3-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.695166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3561026
• LogD (pH = 7.4): -1.1430094
• Log P: -1.1394095
• 摩尔折射率: 74.5147 cm^3
• 极化性: 28.64637 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -1.86
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3