2-{[(3R,5S)-1-[(2-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine

• ChemBase ID: 326356
• Molecular Formular: C28H31ClFN5OS
• Molecular Mass: 540.0950432
• Monoisotopic Mass: 539.19218754
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1nc(S[C@@H]2C[C@H](N(C2)Cc2ccccc2Cl)C(=O)N2CCN(CC2)c2ccccc2F)nc(c1)C
• InChI: InChI=1S/C28H31ClFN5OS/c1-19-15-20(2)32-28(31-19)37-22-16-26(35(18-22)17-21-7-3-4-8-23(21)29)27(36)34-13-11-33(12-14-34)25-10-6-5-9-24(25)30/h3-10,15,22,26H,11-14,16-18H2,1-2H3/t22-,26+/m1/s1
• InChIKey: NEJOIBRZQRFYHH-GJZUVCINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,5S)-1-[(2-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-{[(3R,5S)-1-[(2-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-4,6-dimethylpyrimidine
• Synonyms: 2-[((3R,5S)-1-(2-chlorobenzyl)-5-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-3-pyrrolidinyl)thio]-4,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6022484
• LogD (pH = 7.4): 4.7591786
• Log P: 4.8406243
• Molar Refractivity: 148.9992 cm^3
• Polarizability: 56.697502 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.54
• LOG S: -6.16
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6