(2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase ID: 849672
• Molecular Formular: C26H26N4OS3
• Molecular Mass: 506.70584
• Monoisotopic Mass: 506.12687447
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C26H26N4OS3/c1-17-28-22-13-19(8-11-24(22)33-17)29-26(31)23-14-21(34-25-5-3-4-12-27-25)16-30(23)15-18-6-9-20(32-2)10-7-18/h3-13,21,23H,14-16H2,1-2H3,(H,29,31)/t21-,23+/m1/s1
• InChIKey: JZDLZLTVOBBNGM-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[4-(methylthio)benzyl]-4-(2-pyridinylthio)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.054648
• LogD (pH = 7.4): 5.296959
• Log P: 5.3998075
• Molar Refractivity: 144.7247 cm^3
• Polarizability: 56.665462 Å^3
• Polar Surface Area: 58.12 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: 5.95
• LOG S: -6.79
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6