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

• ChemBase ID: 657585
• Molecular Formular: C26H38FN3O
• Molecular Mass: 427.5978232
• Monoisotopic Mass: 427.29989107
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NC1C2CC3CC1CC(C2)C3)NCCc1ccccc1F
• InChI: InChI=1S/C26H38FN3O/c1-16(2)30-15-22(29-25-20-10-17-9-18(12-20)13-21(25)11-17)14-24(30)26(31)28-8-7-19-5-3-4-6-23(19)27/h3-6,16-18,20-22,24-25,29H,7-15H2,1-2H3,(H,28,31)/t17?,18?,20?,21?,22-,24+,25?/m1/s1
• InChIKey: IZPNVRQKESGONS-SFEFBSEWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58636117
• LogD (pH = 7.4): 1.0848312
• Log P: 3.9856627
• Molar Refractivity: 122.0295 cm^3
• Polarizability: 48.154583 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.89
• LOG S: -3.98
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6