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

• ChemBase ID: 424130
• Molecular Formular: C27H30N4O2S
• Molecular Mass: 474.6177
• Monoisotopic Mass: 474.20894722
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c3c(c(cc2)OC)cccc3)C1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H30N4O2S/c1-17(2)28-26(32)24-14-19(34-27-29-22-10-6-7-11-23(22)30-27)16-31(24)15-18-12-13-25(33-3)21-9-5-4-8-20(18)21/h4-13,17,19,24H,14-16H2,1-3H3,(H,28,32)(H,29,30)/t19-,24+/m1/s1
• InChIKey: NHFZSCFXMPQIPJ-DVECYGJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.9221897
• Log P: 4.6896424
• Molar Refractivity: 137.204 cm^3
• Polarizability: 55.97162 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.437018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.141442

供应商提供(Chembridge)

• Log P: 5.29
• LOG S: -5.8
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2