N-[(3S,4R)-4-propyl-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 697905
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(no1)c1ncccc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H24N4O3S/c1-3-6-13-10-21(12-17(13)20-25(2,22)23)11-14-9-16(19-24-14)15-7-4-5-8-18-15/h4-5,7-9,13,17,20H,3,6,10-12H2,1-2H3/t13-,17-/m1/s1
• InChIKey: IDQGFPZSGMWPPN-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-((3S*,4R*)-4-propyl-1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-3-pyrrolidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82064855
• LogD (pH = 7.4): 0.840456
• Log P: 1.234007
• Molar Refractivity: 95.3351 cm^3
• Polarizability: 39.058163 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -1.2
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6