(2S,4R)-4-amino-1-[3-(benzylsulfanyl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 592215
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)CCSCc1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)CCSCc1ccccc1)N)C
• InChI: InChI=1S/C18H27N3O2S/c1-13(2)20-18(23)16-10-15(19)11-21(16)17(22)8-9-24-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,19H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: KAUYTIZVAFCFCL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(benzylsulfanyl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[3-(benzylsulfanyl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[3-(benzylthio)propanoyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8125361
• LogD (pH = 7.4): -0.6107463
• Log P: 1.1271763
• Molar Refractivity: 98.2349 cm^3
• Polarizability: 38.702034 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.42
• LOG S: -2.96
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7