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

• ChemBase ID: 645521
• Molecular Formular: C27H28N4OS2
• Molecular Mass: 488.66742
• Monoisotopic Mass: 488.17045354
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C27H28N4OS2/c1-17-7-8-20(18(2)12-17)15-31-16-22(34-26-6-4-5-11-28-26)14-24(31)27(32)30-21-9-10-25-23(13-21)29-19(3)33-25/h4-13,22,24H,14-16H2,1-3H3,(H,30,32)/t22-,24+/m1/s1
• InChIKey: IAKSOYBFCSLTAB-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,4-dimethylbenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.803762
• LogD (pH = 7.4): 5.4430995
• Log P: 5.798433
• Molar Refractivity: 142.0482 cm^3
• Polarizability: 55.31637 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 6.34
• LOG S: -6.83
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6