(3S,5S)-1-benzyl-N-[(3-chlorophenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 821800
• Molecular Formular: C30H32ClF3N4O
• Molecular Mass: 557.0494896
• Monoisotopic Mass: 556.221674
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NCc1cc(Cl)ccc1)Cc1ccccc1
• Canonical SMILES: Clc1cccc(c1)CN[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C30H32ClF3N4O/c31-25-10-4-8-23(16-25)19-35-26-18-28(38(21-26)20-22-6-2-1-3-7-22)29(39)37-14-12-36(13-15-37)27-11-5-9-24(17-27)30(32,33)34/h1-11,16-17,26,28,35H,12-15,18-21H2/t26-,28-/m0/s1
• InChIKey: OKVIREZMLOAWQH-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-benzyl-N-[(3-chlorophenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3S,5S)-1-benzyl-N-[(3-chlorophenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• Synonyms: (3S,5S)-1-benzyl-N-(3-chlorobenzyl)-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5350146
• LogD (pH = 7.4): 4.073786
• Log P: 5.773396
• Molar Refractivity: 149.2769 cm^3
• Polarizability: 56.51988 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 6.12
• LOG S: -6.41
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7