(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 741527
• Molecular Formular: C22H27FN2O3S
• Molecular Mass: 418.5247832
• Monoisotopic Mass: 418.17264195
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O3S/c1-14(2)24-22(27)19-11-18(29-17-7-5-16(23)6-8-17)13-25(19)12-15-4-9-21(28-3)20(26)10-15/h4-10,14,18-19,26H,11-13H2,1-3H3,(H,24,27)/t18-,19+/m1/s1
• InChIKey: NDCVGIVTFCOCDW-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-fluorophenyl)thio]-1-(3-hydroxy-4-methoxybenzyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.852356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1724486
• LogD (pH = 7.4): 3.4521084
• Log P: 3.5687943
• Molar Refractivity: 114.5673 cm^3
• Polarizability: 44.328323 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -4.04
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5