(2S,4S)-4-amino-1-(3,5-dichloro-2-hydroxybenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 729853
• Molecular Formular: C12H15Cl2N3O4S
• Molecular Mass: 368.2362
• Monoisotopic Mass: 367.01603234
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1c(c(cc(c1)Cl)Cl)O
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1cc(Cl)cc(c1O)Cl)N
• InChI: InChI=1S/C12H15Cl2N3O4S/c1-16-12(19)9-4-7(15)5-17(9)22(20,21)10-3-6(13)2-8(14)11(10)18/h2-3,7,9,18H,4-5,15H2,1H3,(H,16,19)/t7-,9-/m0/s1
• InChIKey: AMHVPCCJKIQNLH-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3,5-dichloro-2-hydroxybenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(3,5-dichloro-2-hydroxybenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(3,5-dichloro-2-hydroxyphenyl)sulfonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.2083225
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7141618
• LogD (pH = 7.4): -0.5463631
• Log P: -0.54591006
• Molar Refractivity: 82.665 cm^3
• Polarizability: 33.2615 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.98
• LOG S: -3.0
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 2