(2S,4R)-4-amino-N-methyl-1-[2-(methylsulfanyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 408861
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: N1(C(=O)c2c(SC)cccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1SC)N
• InChI: InChI=1S/C14H19N3O2S/c1-16-13(18)11-7-9(15)8-17(11)14(19)10-5-3-4-6-12(10)20-2/h3-6,9,11H,7-8,15H2,1-2H3,(H,16,18)/t9-,11+/m1/s1
• InChIKey: XGWPCJKJUPTULX-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[2-(methylsulfanyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[2-(methylsulfanyl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-[2-(methylthio)benzoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7822945
• LogD (pH = 7.4): -1.5802314
• Log P: 0.15734649
• Molar Refractivity: 80.7539 cm^3
• Polarizability: 31.112848 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.06
• LOG S: -1.75
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3