(2S,4R)-4-amino-N,N-diethyl-1-(2-methoxy-5-methylbenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 677135
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)c1c(ccc(c1)C)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(C)ccc1OC)N)CC
• InChI: InChI=1S/C17H27N3O4S/c1-5-19(6-2)17(21)14-10-13(18)11-20(14)25(22,23)16-9-12(3)7-8-15(16)24-4/h7-9,13-14H,5-6,10-11,18H2,1-4H3/t13-,14+/m1/s1
• InChIKey: KLJFGNUMBRSHDE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-(2-methoxy-5-methylbenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-(2-methoxy-5-methylbenzenesulfonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N,N-diethyl-1-[(2-methoxy-5-methylphenyl)sulfonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.966814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3564103
• LogD (pH = 7.4): -1.1333884
• Log P: 0.5775619
• Molar Refractivity: 96.9728 cm^3
• Polarizability: 38.499065 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -3.01
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5