N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 605692
• Molecular Formular: C13H14FN3OS
• Molecular Mass: 279.3331632
• Monoisotopic Mass: 279.0841613
• SMILES: n1csc2c1ccc(C(=O)NC[C@H]1NC[C@H](C1)F)c2
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C13H14FN3OS/c14-9-4-10(15-5-9)6-16-13(18)8-1-2-11-12(3-8)19-7-17-11/h1-3,7,9-10,15H,4-6H2,(H,16,18)/t9-,10-/m0/s1
• InChIKey: FAEZKSVZMZWSEG-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-benzothiazole-6-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9710401
• LogD (pH = 7.4): -0.45120984
• Log P: 1.0323434
• Molar Refractivity: 70.6652 cm^3
• Polarizability: 28.174759 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.53
• LOG S: -1.69
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3