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

• ChemBase ID: 676996
• Molecular Formular: C24H39FN4O
• Molecular Mass: 418.5910632
• Monoisotopic Mass: 418.31079011
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1CCN(CC1)CCC)C(C)C
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)C(C)C
• InChI: InChI=1S/C24H39FN4O/c1-4-13-28-14-10-20(11-15-28)27-21-16-23(29(17-21)18(2)3)24(30)26-12-9-19-7-5-6-8-22(19)25/h5-8,18,20-21,23,27H,4,9-17H2,1-3H3,(H,26,30)/t21-,23+/m1/s1
• InChIKey: NXYUQYZJGLZKLR-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9442887
• LogD (pH = 7.4): -0.34472162
• Log P: 2.7159967
• Molar Refractivity: 121.303 cm^3
• Polarizability: 47.455963 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -2.46
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6