N-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase ID: 320535
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CNS(=O)(=O)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CNS(=O)(=O)C
• InChI: InChI=1S/C13H19N3O3S/c1-20(18,19)15-7-13(17)16-8-11(12(14)9-16)10-5-3-2-4-6-10/h2-6,11-12,15H,7-9,14H2,1H3/t11-,12+/m1/s1
• InChIKey: YGEWPHOAZPXHOP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• Synonyms: N-{2-[(3R*,4S*)-3-amino-4-phenyl-1-pyrrolidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.011247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.329062
• LogD (pH = 7.4): -3.0047507
• Log P: -1.7556262
• Molar Refractivity: 75.6916 cm^3
• Polarizability: 30.56593 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -2.44
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3