2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 639943
• 分子式: C15H17N3O3S2
• 平均质量: 351.44378
• 单一同位素质量: 351.07113342
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H17N3O3S2/c19-14(11-17-23(20,21)15-7-4-10-22-15)18-9-3-6-13(18)12-5-1-2-8-16-12/h1-2,4-5,7-8,10,13,17H,3,6,9,11H2
• InChIKey: IYRLRVLSGDGQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-2-thiophenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.771169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0593315
• LogD (pH = 7.4): 1.0576345
• Log P: 1.0738097
• 摩尔折射率: 86.2983 cm^3
• 极化性: 34.58214 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.14
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4