(2S,4S)-4-amino-1-[(4,5-dichlorothiophen-2-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 485066
• Molecular Formular: C10H13Cl2N3O3S2
• Molecular Mass: 358.26452
• Monoisotopic Mass: 356.97753865
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1sc(c(c1)Cl)Cl
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1sc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C10H13Cl2N3O3S2/c1-14-10(16)7-2-5(13)4-15(7)20(17,18)8-3-6(11)9(12)19-8/h3,5,7H,2,4,13H2,1H3,(H,14,16)/t5-,7-/m0/s1
• InChIKey: INGAXIDQWGWXBD-FSPLSTOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(4,5-dichlorothiophen-2-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(4,5-dichlorothiophen-2-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(4,5-dichloro-2-thienyl)sulfonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.03429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.328925
• LogD (pH = 7.4): -1.1058891
• Log P: 0.60504305
• Molar Refractivity: 76.1097 cm^3
• Polarizability: 31.482368 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.73
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2