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

• ChemBase ID: 713059
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1c(cc(cc1)C)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(cc1OC)C)N
• InChI: InChI=1S/C15H23N3O4S/c1-4-17-15(19)12-8-11(16)9-18(12)23(20,21)14-6-5-10(2)7-13(14)22-3/h5-7,11-12H,4,8-9,16H2,1-3H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: ZJKRODDKRULNSX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9368951
• LogD (pH = 7.4): -1.7138764
• Log P: -0.0029220998
• Molar Refractivity: 87.3275 cm^3
• Polarizability: 34.83284 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.09
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4