N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)propanamide

• ChemBase ID: 369930
• Molecular Formular: C15H18FN3O4S
• Molecular Mass: 355.3845232
• Monoisotopic Mass: 355.10020529
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C15H18FN3O4S/c16-10-7-11(17-8-10)9-18-14(20)5-6-19-15(21)12-3-1-2-4-13(12)24(19,22)23/h1-4,10-11,17H,5-9H2,(H,18,20)/t10-,11-/m0/s1
• InChIKey: YBEJYYPTDJNRDL-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)propanamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)propanamide
• Synonyms: 3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344007
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.35474
• LogD (pH = 7.4): -1.835243
• Log P: -0.35122564
• Molar Refractivity: 84.3553 cm^3
• Polarizability: 33.175037 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -3.74
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5