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

• ChemBase ID: 328720
• Molecular Formular: C25H27N5O2S
• Molecular Mass: 461.57918
• Monoisotopic Mass: 461.18854613
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c3c(ncc2)cccc3)C1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccnc2c1cccc2)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N5O2S/c1-32-13-12-27-24(31)23-14-18(33-25-28-21-8-4-5-9-22(21)29-25)16-30(23)15-17-10-11-26-20-7-3-2-6-19(17)20/h2-11,18,23H,12-16H2,1H3,(H,27,31)(H,28,29)/t18-,23+/m1/s1
• InChIKey: FKDRDJLKFMAPEL-JPYJTQIMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.43614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.88511264
• LogD (pH = 7.4): 2.6321063
• Log P: 3.1951332
• Molar Refractivity: 130.088 cm^3
• Polarizability: 53.22356 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.54
• LOG S: -4.83
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7