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

• ChemBase ID: 637913
• Molecular Formular: C25H25N5OS
• Molecular Mass: 443.5639
• Monoisotopic Mass: 443.17798145
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)Sc1nc2c([nH]1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C25H25N5OS/c31-24(27-15-19-9-6-12-26-14-19)23-13-20(17-30(23)16-18-7-2-1-3-8-18)32-25-28-21-10-4-5-11-22(21)29-25/h1-12,14,20,23H,13,15-17H2,(H,27,31)(H,28,29)/t20-,23+/m1/s1
• InChIKey: UQSYTCDDWOBNDW-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.43563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5064437
• LogD (pH = 7.4): 3.2123525
• Log P: 3.5912547
• Molar Refractivity: 127.5789 cm^3
• Polarizability: 50.924416 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.74
• LOG S: -4.95
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7