(2S,4S)-4-amino-1-[(3,5-dichlorophenyl)methanesulfonyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 557398
• Molecular Formular: C14H19Cl2N3O3S
• Molecular Mass: 380.28996
• Monoisotopic Mass: 379.05241784
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)Cc1cc(Cl)cc(c1)Cl)N
• InChI: InChI=1S/C14H19Cl2N3O3S/c1-2-18-14(20)13-6-12(17)7-19(13)23(21,22)8-9-3-10(15)5-11(16)4-9/h3-5,12-13H,2,6-8,17H2,1H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: DSKGHGMAVXZEIV-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(3,5-dichlorophenyl)methanesulfonyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(3,5-dichlorophenyl)methanesulfonyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(3,5-dichlorobenzyl)sulfonyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7400875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3224976
• LogD (pH = 7.4): -1.0997579
• Log P: 0.6115534
• Molar Refractivity: 90.0201 cm^3
• Polarizability: 36.24147 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -3.01
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4