(2S,4R)-4-amino-N-methyl-1-[3-(4-methylbenzenesulfonyl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 695330
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCS(=O)(=O)c1ccc(cc1)C)N
• InChI: InChI=1S/C16H23N3O4S/c1-11-3-5-13(6-4-11)24(22,23)8-7-15(20)19-10-12(17)9-14(19)16(21)18-2/h3-6,12,14H,7-10,17H2,1-2H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: MHGWISPZTXGAMN-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[3-(4-methylbenzenesulfonyl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[3-(4-methylbenzenesulfonyl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-{3-[(4-methylphenyl)sulfonyl]propanoyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7358499
• LogD (pH = 7.4): -2.269937
• Log P: -0.90753835
• Molar Refractivity: 90.4846 cm^3
• Polarizability: 36.06788 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.81
• LOG S: -2.4
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5