1-(2-fluorophenyl)-4-[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine

• ChemBase ID: 406681
• Molecular Formular: C29H31F2N3O2S
• Molecular Mass: 523.6371464
• Monoisotopic Mass: 523.21050469
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1F)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H31F2N3O2S/c1-36-22-10-12-23(13-11-22)37-24-18-28(34(20-24)19-21-6-2-3-7-25(21)30)29(35)33-16-14-32(15-17-33)27-9-5-4-8-26(27)31/h2-13,24,28H,14-20H2,1H3/t24-,28+/m1/s1
• InChIKey: PZYHDPFQNXAXAO-YWEHKCAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]piperazine
• Synonyms: 1-{(4R)-1-(2-fluorobenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-(2-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5425463
• LogD (pH = 7.4): 5.0070796
• Log P: 5.203594
• Molar Refractivity: 145.0807 cm^3
• Polarizability: 55.22299 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.95
• LOG S: -5.38
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6