(2S,4R)-4-amino-N-methyl-1-(4-phenylbenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 618403
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1)c1ccccc1)N
• InChI: InChI=1S/C18H21N3O3S/c1-20-18(22)17-11-15(19)12-21(17)25(23,24)16-9-7-14(8-10-16)13-5-3-2-4-6-13/h2-10,15,17H,11-12,19H2,1H3,(H,20,22)/t15-,17+/m1/s1
• InChIKey: AEESOYLMLDBCEK-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-(4-phenylbenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-(4-phenylbenzenesulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-(biphenyl-4-ylsulfonyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.944835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0022278
• LogD (pH = 7.4): -0.7792095
• Log P: 0.9317452
• Molar Refractivity: 96.2107 cm^3
• Polarizability: 39.59746 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: 1.21
• LOG S: -2.85
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3