(2S,4R)-4-amino-N-methyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 445289
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)CSc1ccccc1)N
• InChI: InChI=1S/C18H21N3O3S/c1-20-17(22)15-9-12(19)10-21(15)18(23)16-8-7-13(24-16)11-25-14-5-3-2-4-6-14/h2-8,12,15H,9-11,19H2,1H3,(H,20,22)/t12-,15+/m1/s1
• InChIKey: OVXRAUBEVNQZPP-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-{5-[(phenylthio)methyl]-2-furoyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.73226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3372517
• LogD (pH = 7.4): -1.1351609
• Log P: 0.60238194
• Molar Refractivity: 97.8381 cm^3
• Polarizability: 37.582767 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -2.96
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 5