(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 426261
• Molecular Formular: C23H23N5O2S
• Molecular Mass: 433.52602
• Monoisotopic Mass: 433.157246
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2occc2)C1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccco1)Sc1nc2c([nH]1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C23H23N5O2S/c29-22(25-13-16-5-3-9-24-12-16)21-11-18(15-28(21)14-17-6-4-10-30-17)31-23-26-19-7-1-2-8-20(19)27-23/h1-10,12,18,21H,11,13-15H2,(H,25,29)(H,26,27)/t18-,21+/m1/s1
• InChIKey: XOVYVBOKAYSAEN-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(2-furylmethyl)-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0489701
• LogD (pH = 7.4): 2.5040085
• Log P: 2.6515014
• Molar Refractivity: 119.9698 cm^3
• Polarizability: 47.757065 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.91
• LOG S: -4.06
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 7