6-{[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 569867
• Molecular Formular: C17H17N3O3S2
• Molecular Mass: 375.46518
• Monoisotopic Mass: 375.07113342
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)c1ccccc1)c1cc2sc(=O)[nH]c2cc1
• Canonical SMILES: O=c1sc2c([nH]1)ccc(c2)S(=O)(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C17H17N3O3S2/c18-14-10-20(9-13(14)11-4-2-1-3-5-11)25(22,23)12-6-7-15-16(8-12)24-17(21)19-15/h1-8,13-14H,9-10,18H2,(H,19,21)/t13-,14+/m1/s1
• InChIKey: ZLUXKHPENKKJBC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-ylsulfonyl]-3H-1,3-benzothiazol-2-one
• Synonyms: 6-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl}-1,3-benzothiazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.907303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0867923
• LogD (pH = 7.4): 0.25375938
• Log P: 1.7214624
• Molar Refractivity: 99.6866 cm^3
• Polarizability: 38.75287 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -2.8
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 2