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

• ChemBase ID: 565014
• Molecular Formular: C22H35FN4O
• Molecular Mass: 390.5379032
• Monoisotopic Mass: 390.27948998
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(F)cccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1ccccc1F
• InChI: InChI=1S/C22H35FN4O/c1-3-11-26-12-9-19(10-13-26)27-16-18(14-21(27)22(28)24-4-2)25-15-17-7-5-6-8-20(17)23/h5-8,18-19,21,25H,3-4,9-16H2,1-2H3,(H,24,28)/t18-,21+/m1/s1
• InChIKey: LGGLRGWGGHRPNJ-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.21554
• LogD (pH = 7.4): -1.3068899
• Log P: 2.0107605
• Molar Refractivity: 112.1292 cm^3
• Polarizability: 43.770004 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: 2.8
• LOG S: -2.0
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5