methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase ID: 650696
• Molecular Formular: C24H26N4O3S
• Molecular Mass: 450.55324
• Monoisotopic Mass: 450.17256171
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(C(=O)OC)cc1)C(=O)NC1CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H26N4O3S/c1-31-23(30)16-8-6-15(7-9-16)13-28-14-18(12-21(28)22(29)25-17-10-11-17)32-24-26-19-4-2-3-5-20(19)27-24/h2-9,17-18,21H,10-14H2,1H3,(H,25,29)(H,26,27)/t18-,21+/m1/s1
• InChIKey: HJIWXASTZOZLRK-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-({(2S,4R)-4-(1H-benzimidazol-2-ylthio)-2-[(cyclopropylamino)carbonyl]-1-pyrrolidinyl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.726808
• LogD (pH = 7.4): 3.2908115
• Log P: 3.5534956
• Molar Refractivity: 124.3597 cm^3
• Polarizability: 49.57169 Å^3
• Polar Surface Area: 87.32 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: 3.68
• LOG S: -5.25
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7