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

• ChemBase ID: 566706
• Molecular Formular: C27H26FN3O2S2
• Molecular Mass: 507.6426432
• Monoisotopic Mass: 507.14504731
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1F)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C27H26FN3O2S2/c1-17-29-24-13-19(7-12-26(24)34-17)30-27(32)25-14-22(35-21-10-8-20(33-2)9-11-21)16-31(25)15-18-5-3-4-6-23(18)28/h3-13,22,25H,14-16H2,1-2H3,(H,30,32)/t22-,25+/m1/s1
• InChIKey: DFCOXKOVUDAIAL-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1265273
• LogD (pH = 7.4): 5.295732
• Log P: 5.3798356
• Molar Refractivity: 140.4888 cm^3
• Polarizability: 54.81623 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 6.55
• LOG S: -6.58
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6