(2S,4R)-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 714296
• Molecular Formular: C22H34F2N4O
• Molecular Mass: 408.5283664
• Monoisotopic Mass: 408.27006817
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(ccc(c1)F)F)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1cc(F)ccc1F
• InChI: InChI=1S/C22H34F2N4O/c1-3-9-27-10-7-19(8-11-27)28-15-18(13-21(28)22(29)25-4-2)26-14-16-12-17(23)5-6-20(16)24/h5-6,12,18-19,21,26H,3-4,7-11,13-15H2,1-2H3,(H,25,29)/t18-,21+/m1/s1
• InChIKey: DWMDIIGJAONJDX-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(2,5-difluorophenyl)methyl]amino}-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(2,5-difluorobenzyl)amino]-N-ethyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9086902
• LogD (pH = 7.4): -0.9458897
• Log P: 2.1534624
• Molar Refractivity: 112.3456 cm^3
• Polarizability: 43.44215 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -2.36
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5