N-{[(2S,4S)-4-fluoro-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 637806
• 分子式: C14H19FN4O3S2
• 平均质量: 374.4540632
• 单一同位素质量: 374.08826071
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@@H](C[C@@H](C1)F)CNS(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cn2c(n1)scc2)F
• InChI: InChI=1S/C14H19FN4O3S2/c1-2-5-24(21,22)16-7-11-6-10(15)8-19(11)13(20)12-9-18-3-4-23-14(18)17-12/h3-4,9-11,16H,2,5-8H2,1H3/t10-,11-/m0/s1
• InChIKey: FPGNYMDZTPLSFR-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl]methyl}propane-1-sulfonamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)pyrrolidin-2-yl]methyl}propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.53933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23443839
• LogD (pH = 7.4): 0.2341939
• Log P: 0.23447336
• 摩尔折射率: 99.2402 cm^3
• 极化性: 34.078323 Å^3
• 极化表面积: 83.78 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: 1
• Log P: 0.97
• LOG S: -2.76
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5