N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(thiophene-2-sulfonamido)acetamide

• ChemBase编号: 510802
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H17N3O3S2/c1-10-5-3-7-15-14(10)11(2)17-12(18)9-16-22(19,20)13-6-4-8-21-13/h3-8,11,16H,9H2,1-2H3,(H,17,18)/t11-/m0/s1
• InChIKey: GALPFGZFWRRKIH-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(thiophene-2-sulfonamido)acetamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(thiophene-2-sulfonamido)acetamide
• 别名: N~1~-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-N~2~-(2-thienylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 8.771087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2663826
• LogD (pH = 7.4): 1.2979282
• Log P: 1.3145655
• 摩尔折射率: 83.6504 cm^3
• 极化性: 33.392975 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -0.93
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5