N-{[(2S,4S)-4-fluoro-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)pyrrolidin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 619876
• 分子式: C14H21FN4O3S2
• 平均质量: 376.4699432
• 单一同位素质量: 376.10391077
• SMILES: N1(C(=O)Cc2n3c(=NCCC3)sc2)[C@@H](C[C@@H](C1)F)CNS(=O)(=O)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)Cc1csc2=NCCCn12)CNS(=O)(=O)C
• InChI: InChI=1S/C14H21FN4O3S2/c1-24(21,22)17-7-11-5-10(15)8-19(11)13(20)6-12-9-23-14-16-3-2-4-18(12)14/h9-11,17H,2-8H2,1H3/t10-,11-/m0/s1
• InChIKey: BZHVDARYGLNWPI-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)pyrrolidin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)pyrrolidin-2-yl]methyl}methanesulfonamide
• 别名: N-{[(2S,4S)-1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-4-fluoropyrrolidin-2-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.685243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8781595
• LogD (pH = 7.4): -1.7130747
• Log P: -1.6235448
• 摩尔折射率: 91.3781 cm^3
• 极化性: 35.432426 Å^3
• 极化表面积: 82.08 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: -0.77
• LOG S: -2.6
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4