(2S,4R)-4-amino-1-(3,5-dimethylbenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 335290
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@H](C1)N)c1cc(cc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(C)cc(c1)C)N
• InChI: InChI=1S/C15H23N3O3S/c1-4-17-15(19)14-8-12(16)9-18(14)22(20,21)13-6-10(2)5-11(3)7-13/h5-7,12,14H,4,8-9,16H2,1-3H3,(H,17,19)/t12-,14+/m1/s1
• InChIKey: JVKUVFLPCTYXQE-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(3,5-dimethylbenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(3,5-dimethylbenzenesulfonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(3,5-dimethylphenyl)sulfonyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2658026
• LogD (pH = 7.4): -1.0427841
• Log P: 0.6681706
• Molar Refractivity: 85.9055 cm^3
• Polarizability: 34.049484 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: 1.02
• LOG S: -2.44
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3