N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(1,2-oxazol-5-yl)thiophene-2-sulfonamide

• ChemBase编号: 644647
• 分子式: C12H14FN3O3S2
• 平均质量: 331.3862632
• 单一同位素质量: 331.04606154
• SMILES: S(=O)(=O)(c1cc(c2oncc2)cs1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1scc(c1)c1ccno1
• InChI: InChI=1S/C12H14FN3O3S2/c13-9-4-10(14-5-9)6-16-21(17,18)12-3-8(7-20-12)11-1-2-15-19-11/h1-3,7,9-10,14,16H,4-6H2/t9-,10-/m0/s1
• InChIKey: CMVUZTMVHWKIRG-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(1,2-oxazol-5-yl)thiophene-2-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(1,2-oxazol-5-yl)thiophene-2-sulfonamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-isoxazol-5-ylthiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.69399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1588027
• LogD (pH = 7.4): -0.47880653
• Log P: -0.083963715
• 摩尔折射率: 75.3954 cm^3
• 极化性: 31.068108 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 0.22
• LOG S: -0.8
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4