N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase ID: 552529
• Molecular Formular: C14H23N5O4S
• Molecular Mass: 357.42852
• Monoisotopic Mass: 357.14707524
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nc(no1)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1onc(n1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C14H23N5O4S/c1-9-16-14(23-18-9)8-19-6-11(10-3-4-10)12(7-19)17-13(20)5-15-24(2,21)22/h10-12,15H,3-8H2,1-2H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: IRNZIWIQSRYGNN-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-pyrrolidinyl}-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.14955
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5676274
• LogD (pH = 7.4): -1.3253614
• Log P: -1.221532
• Molar Refractivity: 87.2967 cm^3
• Polarizability: 34.21333 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.15
• LOG S: -2.13
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6