(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 340419
• Molecular Formular: C26H26N4OS
• Molecular Mass: 442.57584
• Monoisotopic Mass: 442.18273247
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1ccc(c2ccccc2)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccccc1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H26N4OS/c1-27-25(31)24-15-21(32-26-28-22-9-5-6-10-23(22)29-26)17-30(24)16-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-14,21,24H,15-17H2,1H3,(H,27,31)(H,28,29)/t21-,24-/m0/s1
• InChIKey: NMOAVIJOZJLISW-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-methyl-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(4-biphenylylmethyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4931493
• LogD (pH = 7.4): 4.2211037
• Log P: 4.7316794
• Molar Refractivity: 130.2594 cm^3
• Polarizability: 53.25652 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.24
• LOG S: -5.57
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6