(2S,4R)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 541009
• Molecular Formular: C26H33FN2O2S
• Molecular Mass: 456.6158232
• Monoisotopic Mass: 456.22467753
• SMILES: N1([C@H](C(=O)NCc2c(OC)cccc2)C[C@H](C1)Sc1ccc(F)cc1)CC1CCCCC1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H33FN2O2S/c1-31-25-10-6-5-9-20(25)16-28-26(30)24-15-23(32-22-13-11-21(27)12-14-22)18-29(24)17-19-7-3-2-4-8-19/h5-6,9-14,19,23-24H,2-4,7-8,15-18H2,1H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: BQUKDBIOHCAWKM-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(cyclohexylmethyl)-4-[(4-fluorophenyl)thio]-N-(2-methoxybenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.711848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3498244
• LogD (pH = 7.4): 4.103469
• Log P: 5.2132597
• Molar Refractivity: 129.164 cm^3
• Polarizability: 50.347824 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 6.38
• LOG S: -5.95
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7