N-[(3S,4R)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 381151
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1oc(nn1)c1ccccc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C17H24N4O3S/c1-12(2)14-9-21(10-15(14)20-25(3,22)23)11-16-18-19-17(24-16)13-7-5-4-6-8-13/h4-8,12,14-15,20H,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CZBQJEVYJCMRQJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.451893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80774194
• LogD (pH = 7.4): 0.5325676
• Log P: 0.6700338
• Molar Refractivity: 107.0821 cm^3
• Polarizability: 38.412113 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -1.94
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5