methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 582286
• Molecular Formular: C19H24F2N2O3
• Molecular Mass: 366.4022664
• Monoisotopic Mass: 366.17549908
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)OC)C)c1c(c(F)ccc1)F)C(=O)NC1CCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H24F2N2O3/c1-23-15(19(25)26-2)10-13(18(24)22-11-6-3-4-7-11)17(23)12-8-5-9-14(20)16(12)21/h5,8-9,11,13,15,17H,3-4,6-7,10H2,1-2H3,(H,22,24)/t13-,15-,17-/m0/s1
• InChIKey: HOFHDLQDBCQOTN-QRTARXTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-4-[(cyclopentylamino)carbonyl]-5-(2,3-difluorophenyl)-1-methyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3171544
• LogD (pH = 7.4): 2.6452353
• Log P: 2.651532
• Molar Refractivity: 92.0617 cm^3
• Polarizability: 35.727753 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.34
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4