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

• ChemBase ID: 787195
• Molecular Formular: C23H36FN3O
• Molecular Mass: 389.5498432
• Monoisotopic Mass: 389.28424101
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1CCCCCC1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NC1CCCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C23H36FN3O/c1-17(2)27-16-20(26-19-10-5-3-4-6-11-19)15-22(27)23(28)25-14-13-18-9-7-8-12-21(18)24/h7-9,12,17,19-20,22,26H,3-6,10-11,13-16H2,1-2H3,(H,25,28)/t20-,22+/m1/s1
• InChIKey: LHBUMNXBMBBHBM-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.23729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6122935
• LogD (pH = 7.4): 1.2822086
• Log P: 4.0536995
• Molar Refractivity: 112.1945 cm^3
• Polarizability: 44.087025 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: 4.82
• LOG S: -3.51
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6