2-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methyl}-6-ethoxyphenol

• ChemBase ID: 428419
• Molecular Formular: C31H34FN5O3S
• Molecular Mass: 575.6967632
• Monoisotopic Mass: 575.23663919
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C31H34FN5O3S/c1-2-40-28-13-7-8-21(29(28)38)19-37-20-22(41-31-33-24-10-4-5-11-25(24)34-31)18-27(37)30(39)36-16-14-35(15-17-36)26-12-6-3-9-23(26)32/h3-13,22,27,38H,2,14-20H2,1H3,(H,33,34)/t22-,27+/m1/s1
• InChIKey: LSLTYIZRBJHDLF-AMGIVPHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methyl}-6-ethoxyphenol
• IUPAC Traditional name: 2-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-1-yl]methyl}-6-ethoxyphenol
• Synonyms: 2-[((2S,4R)-4-(1H-benzimidazol-2-ylthio)-2-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-pyrrolidinyl)methyl]-6-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.238341
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4881253
• LogD (pH = 7.4): 4.2571826
• Log P: 4.770915
• Molar Refractivity: 159.9776 cm^3
• Polarizability: 62.346416 Å^3
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.42
• LOG S: -6.54
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 6