(2S,4R)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 558136
• Molecular Formular: C28H39FN4O
• Molecular Mass: 466.6338632
• Monoisotopic Mass: 466.31079011
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1CCN(CC1)CCC)Cc1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C28H39FN4O/c1-2-16-32-17-13-24(14-18-32)31-25-19-27(33(21-25)20-22-8-4-3-5-9-22)28(34)30-15-12-23-10-6-7-11-26(23)29/h3-11,24-25,27,31H,2,12-21H2,1H3,(H,30,34)/t25-,27+/m1/s1
• InChIKey: YOKOASOKUNBWTO-VPUSJEBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(1-propyl-4-piperidinyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.86997
• LogD (pH = 7.4): 0.65879923
• Log P: 3.6670868
• Molar Refractivity: 136.7482 cm^3
• Polarizability: 53.37253 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.19
• LOG S: -3.4
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8