(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-methoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 616208
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(OC)ccc1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O2S/c1-15(2)24-22(28)21-12-18(30-23-25-19-9-4-5-10-20(19)26-23)14-27(21)13-16-7-6-8-17(11-16)29-3/h4-11,15,18,21H,12-14H2,1-3H3,(H,24,28)(H,25,26)/t18-,21+/m1/s1
• InChIKey: NKJFKASWHJXSAB-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-methoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-(3-methoxybenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7486532
• LogD (pH = 7.4): 3.3740556
• Log P: 3.7001657
• Molar Refractivity: 120.7538 cm^3
• Polarizability: 48.413982 Å^3
• Polar Surface Area: 70.25 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: 4.11
• LOG S: -4.48
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5