(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(3-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 731341
• Molecular Formular: C29H27FN4OS2
• Molecular Mass: 530.6792832
• Monoisotopic Mass: 530.16103172
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(F)ccc1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: Fc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)N(Cc1cc2c(s1)cccc2)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C29H27FN4OS2/c1-33(17-22-14-20-8-2-5-12-27(20)36-22)28(35)26-15-23(18-34(26)16-19-7-6-9-21(30)13-19)37-29-31-24-10-3-4-11-25(24)32-29/h2-14,23,26H,15-18H2,1H3,(H,31,32)/t23-,26+/m1/s1
• InChIKey: WIJSVEDXAAWMIA-BVAGGSTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(3-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-1-[(3-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-1-(3-fluorobenzyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.43522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7327914
• LogD (pH = 7.4): 6.057177
• Log P: 6.183769
• Molar Refractivity: 147.9731 cm^3
• Polarizability: 59.4629 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 6.66
• LOG S: -7.13
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7