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

• ChemBase ID: 657090
• Molecular Formular: C25H24N4OS2
• Molecular Mass: 460.61426
• Monoisotopic Mass: 460.13915341
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)Sc1ccccn1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C25H24N4OS2/c1-17-27-21-13-19(10-11-23(21)31-17)28-25(30)22-14-20(32-24-9-5-6-12-26-24)16-29(22)15-18-7-3-2-4-8-18/h2-13,20,22H,14-16H2,1H3,(H,28,30)/t20-,22+/m1/s1
• InChIKey: WYUQTAMMJUHFNC-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0308073
• LogD (pH = 7.4): 4.543599
• Log P: 4.77159
• Molar Refractivity: 131.9658 cm^3
• Polarizability: 51.784683 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.39
• LOG S: -6.07
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6