N-[(3R,4S)-1-(2-methanesulfonamidoacetyl)-4-phenylpyrrolidin-3-yl]acetamide

• ChemBase ID: 686215
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)C)c1ccccc1)C(=O)CNS(=O)(=O)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H21N3O4S/c1-11(19)17-14-10-18(15(20)8-16-23(2,21)22)9-13(14)12-6-4-3-5-7-12/h3-7,13-14,16H,8-10H2,1-2H3,(H,17,19)/t13-,14+/m1/s1
• InChIKey: BKUFBGLKPWFOST-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonamidoacetyl)-4-phenylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-methanesulfonamidoacetyl)-4-phenylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3R*,4S*)-1-[N-(methylsulfonyl)glycyl]-4-phenyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6100016
• LogD (pH = 7.4): -1.6110295
• Log P: -1.6099885
• Molar Refractivity: 85.1354 cm^3
• Polarizability: 33.97008 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -2.8
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4