2-{[(2S,4R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}-6-methoxyphenol

• ChemBase ID: 360590
• Molecular Formular: C30H34FN3O4S
• Molecular Mass: 551.6720632
• Monoisotopic Mass: 551.2254058
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)c1ccccc1F)Sc1ccc(cc1)OC
• InChI: InChI=1S/C30H34FN3O4S/c1-37-22-10-12-23(13-11-22)39-24-18-27(34(20-24)19-21-6-5-9-28(38-2)29(21)35)30(36)33-16-14-32(15-17-33)26-8-4-3-7-25(26)31/h3-13,24,27,35H,14-20H2,1-2H3/t24-,27+/m1/s1
• InChIKey: ZTRLULZCBYMWON-SQHAQQRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S,4R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}-6-methoxyphenol
• IUPAC Traditional name: 2-{[(2S,4R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidin-1-yl]methyl}-6-methoxyphenol
• Synonyms: 2-({(2S,4R)-2-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-4-[(4-methoxyphenyl)thio]-1-pyrrolidinyl}methyl)-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.986343
• LogD (pH = 7.4): 3.746036
• Log P: 4.2995853
• Molar Refractivity: 153.3084 cm^3
• Polarizability: 58.6937 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 9.281498

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -5.19
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 6