N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase ID: 782514
• Molecular Formular: C16H25FN4O2S
• Molecular Mass: 356.4587032
• Monoisotopic Mass: 356.16822528
• SMILES: S(=O)(=O)(N[C@H]1CN(c2ncccc2F)C[C@@H]1CCC)N1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCC1)c1ncccc1F
• InChI: InChI=1S/C16H25FN4O2S/c1-2-6-13-11-20(16-14(17)7-5-8-18-16)12-15(13)19-24(22,23)21-9-3-4-10-21/h5,7-8,13,15,19H,2-4,6,9-12H2,1H3/t13-,15-/m0/s1
• InChIKey: ZBVVQNXCGSTLKZ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• Synonyms: N-[(3R*,4S*)-1-(3-fluoro-2-pyridinyl)-4-propyl-3-pyrrolidinyl]-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.401235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8150066
• LogD (pH = 7.4): 1.8308418
• Log P: 1.8314363
• Molar Refractivity: 92.1483 cm^3
• Polarizability: 35.929153 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -3.17
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4