(2S,4R)-4-(2-fluorobenzamido)-1-(oxan-4-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 622542
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2c(F)cccc2)C1)C1CCOCC1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1ccccc1F)C
• InChI: InChI=1S/C20H28FN3O3/c1-13(2)22-20(26)18-11-14(12-24(18)15-7-9-27-10-8-15)23-19(25)16-5-3-4-6-17(16)21/h3-6,13-15,18H,7-12H2,1-2H3,(H,22,26)(H,23,25)/t14-,18+/m1/s1
• InChIKey: AKRRHEWEHWKEDL-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(2-fluorobenzamido)-1-(oxan-4-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(2-fluorobenzamido)-N-isopropyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(2-fluorobenzoyl)amino]-N-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9315842
• LogD (pH = 7.4): 0.6787787
• Log P: 0.99835265
• Molar Refractivity: 101.0269 cm^3
• Polarizability: 38.775093 Å^3
• Polar Surface Area: 70.67 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: 1.79
• LOG S: -3.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5