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

• ChemBase ID: 471039
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: N1(C(=O)c2c(SC)cccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H23N3O2S/c1-10(2)18-15(20)13-8-11(17)9-19(13)16(21)12-6-4-5-7-14(12)22-3/h4-7,10-11,13H,8-9,17H2,1-3H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: CKVWNZPKMVWXAF-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0089114
• LogD (pH = 7.4): -0.8068484
• Log P: 0.93072945
• Molar Refractivity: 89.9213 cm^3
• Polarizability: 34.790245 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.18
• LOG S: -2.7
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4