(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 836186
• Molecular Formular: C27H32FN3O
• Molecular Mass: 433.5608832
• Monoisotopic Mass: 433.25294088
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CC(N1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C27H32FN3O/c1-19(2)31-18-23(30-17-22-11-7-10-20-8-3-5-12-24(20)22)16-26(31)27(32)29-15-14-21-9-4-6-13-25(21)28/h3-13,19,23,26,30H,14-18H2,1-2H3,(H,29,32)/t23-,26+/m1/s1
• InChIKey: FGFSDMBMUYFTIO-BVAGGSTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0922047
• LogD (pH = 7.4): 2.4031277
• Log P: 4.52381
• Molar Refractivity: 127.6421 cm^3
• Polarizability: 50.901222 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.33
• LOG S: -4.46
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7