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 ID: 619876
• Molecular Formular: C14H21FN4O3S2
• Molecular Mass: 376.4699432
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: N-{[(2S,4S)-1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-4-fluoropyrrolidin-2-yl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.685243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8781595
• LogD (pH = 7.4): -1.7130747
• Log P: -1.6235448
• Molar Refractivity: 91.3781 cm^3
• Polarizability: 35.432426 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.77
• LOG S: -2.6
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4