(3S,5S)-1-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase ID: 408835
• Molecular Formular: C32H37F3N4O3
• Molecular Mass: 582.6563896
• Monoisotopic Mass: 582.28177572
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NCc1c(c(OC)ccc1)OC)Cc1ccccc1
• Canonical SMILES: COc1c(cccc1OC)CN[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C32H37F3N4O3/c1-41-29-13-6-10-24(30(29)42-2)20-36-26-19-28(39(22-26)21-23-8-4-3-5-9-23)31(40)38-16-14-37(15-17-38)27-12-7-11-25(18-27)32(33,34)35/h3-13,18,26,28,36H,14-17,19-22H2,1-2H3/t26-,28-/m0/s1
• InChIKey: LXMJGYPBLDEOGC-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3S,5S)-1-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• Synonyms: (3S,5S)-1-benzyl-N-(2,3-dimethoxybenzyl)-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8627958
• LogD (pH = 7.4): 3.6478586
• Log P: 4.854009
• Molar Refractivity: 157.3985 cm^3
• Polarizability: 59.695988 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.07
• LOG S: -5.51
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 7