(2S,4R)-4-amino-1-(2-methoxybenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 551613
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)c1c(OC)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccccc1OC)N
• InChI: InChI=1S/C13H19N3O4S/c1-15-13(17)10-7-9(14)8-16(10)21(18,19)12-6-4-3-5-11(12)20-2/h3-6,9-10H,7-8,14H2,1-2H3,(H,15,17)/t9-,10+/m1/s1
• InChIKey: ZZPDBCLFFJGHCN-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2-methoxybenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2-methoxybenzenesulfonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(2-methoxyphenyl)sulfonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 31.244566 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.724603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8071244
• LogD (pH = 7.4): -2.5841057
• Log P: -0.8731514
• Molar Refractivity: 77.5377 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.35