(3R,4R)-3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide

• ChemBase ID: 395406
• Molecular Formular: C17H23FN2O2
• Molecular Mass: 306.3751232
• Monoisotopic Mass: 306.17435621
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)NCCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2/c1-12-10-20(11-17(12,22)14-6-7-14)16(21)19-9-8-13-4-2-3-5-15(13)18/h2-5,12,14,22H,6-11H2,1H3,(H,19,21)/t12-,17+/m1/s1
• InChIKey: CARMTPSGFJPNCH-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• Synonyms: (3R*,4R*)-3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-4-methyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.859909
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9047998
• LogD (pH = 7.4): 1.9047998
• Log P: 1.9047999
• Molar Refractivity: 82.5236 cm^3
• Polarizability: 31.772434 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.31
• LOG S: -3.41
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4