(2S,4R)-4-amino-1-(4-ethanesulfonamidobenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 323711
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: N1(C(=O)c2ccc(NS(=O)(=O)CC)cc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)NS(=O)(=O)CC)N
• InChI: InChI=1S/C16H24N4O4S/c1-3-18-15(21)14-9-12(17)10-20(14)16(22)11-5-7-13(8-6-11)19-25(23,24)4-2/h5-8,12,14,19H,3-4,9-10,17H2,1-2H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: DRZQVZGQYWNEEE-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(4-ethanesulfonamidobenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(4-ethanesulfonamidobenzoyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-{4-[(ethylsulfonyl)amino]benzoyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4683075
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.161324
• LogD (pH = 7.4): -2.9274747
• Log P: -1.7557977
• Molar Refractivity: 94.2992 cm^3
• Polarizability: 37.114372 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.52
• LOG S: -1.9
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5