(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 499268
• Molecular Formular: C24H28N4O4S
• Molecular Mass: 468.56852
• Monoisotopic Mass: 468.1831264
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2cc3c(c(c2)OC)OCO3)C1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)NC(C)C)Sc2nc3c([nH]2)cccc3)cc2c1OCO2
• InChI: InChI=1S/C24H28N4O4S/c1-14(2)25-23(29)19-10-16(33-24-26-17-6-4-5-7-18(17)27-24)12-28(19)11-15-8-20(30-3)22-21(9-15)31-13-32-22/h4-9,14,16,19H,10-13H2,1-3H3,(H,25,29)(H,26,27)/t16-,19+/m1/s1
• InChIKey: KLGMHYZEXAPWNO-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435199
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8860029
• LogD (pH = 7.4): 3.200378
• Log P: 3.3233993
• Molar Refractivity: 126.5207 cm^3
• Polarizability: 50.864433 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.74
• LOG S: -4.24
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 5