(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[2-(phenylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 645527
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CSc1ccccc1)C1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c1-20-19(24)17-11-14(12-22(17)15-7-9-25-10-8-15)21-18(23)13-26-16-5-3-2-4-6-16/h2-6,14-15,17H,7-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1
• InChIKey: VXUDTACVOBPFBQ-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[2-(phenylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[2-(phenylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-methyl-4-{[(phenylthio)acetyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5570441
• LogD (pH = 7.4): -0.024444908
• Log P: 0.21955135
• Molar Refractivity: 103.378 cm^3
• Polarizability: 40.501076 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6