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

• ChemBase ID: 481340
• Molecular Formular: C24H38FN3O
• Molecular Mass: 403.5764232
• Monoisotopic Mass: 403.29989107
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1CCCCCCC1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NC1CCCCCCC1)NCCc1ccccc1F
• InChI: InChI=1S/C24H38FN3O/c1-18(2)28-17-21(27-20-11-6-4-3-5-7-12-20)16-23(28)24(29)26-15-14-19-10-8-9-13-22(19)25/h8-10,13,18,20-21,23,27H,3-7,11-12,14-17H2,1-2H3,(H,26,29)/t21-,23+/m1/s1
• InChIKey: JEONFDZDNJULSN-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0568621
• LogD (pH = 7.4): 1.7267773
• Log P: 4.498268
• Molar Refractivity: 116.7955 cm^3
• Polarizability: 45.929447 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: 5.38
• LOG S: -3.65
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6