(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 333030
• Molecular Formular: C27H26FN3OS2
• Molecular Mass: 491.6432432
• Monoisotopic Mass: 491.15013269
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C27H26FN3OS2/c1-17-3-5-19(6-4-17)15-31-16-23(34-22-10-7-20(28)8-11-22)14-25(31)27(32)30-21-9-12-26-24(13-21)29-18(2)33-26/h3-13,23,25H,14-16H2,1-2H3,(H,30,32)/t23-,25+/m1/s1
• InChIKey: TUVORQYUWQHJLA-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-(4-methylbenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.117083
• LogD (pH = 7.4): 5.7297153
• Log P: 6.050928
• Molar Refractivity: 139.0668 cm^3
• Polarizability: 54.066742 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 7.13
• LOG S: -7.47
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6