N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide

• ChemBase编号: 529811
• 分子式: C13H17N3O4S2
• 平均质量: 343.42178
• 单一同位素质量: 343.06604804
• SMILES: S(=O)(=O)(c1sc(c2ocnc2)cc1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1ccc(s1)c1cnco1
• InChI: InChI=1S/C13H17N3O4S2/c1-16-6-9(4-10(16)7-17)15-22(18,19)13-3-2-12(21-13)11-5-14-8-20-11/h2-3,5,8-10,15,17H,4,6-7H2,1H3/t9-,10+/m1/s1
• InChIKey: SFTIDPJEMSMXSL-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.555291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5057611
• LogD (pH = 7.4): -0.49336326
• Log P: -0.51775736
• 摩尔折射率: 81.4337 cm^3
• 极化性: 33.78522 Å^3
• 极化表面积: 95.67 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.32
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4