(2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(3-fluorophenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 758511
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(F)ccc1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O2/c1-2-23-21(27)19-13-17(14-25(19)18-9-4-3-5-10-18)24-20(26)12-15-7-6-8-16(22)11-15/h6-8,11,17-19H,2-5,9-10,12-14H2,1H3,(H,23,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: QVMSCOSBEXBMMA-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(3-fluorophenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(3-fluorophenyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclohexyl-N-ethyl-4-{[(3-fluorophenyl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.832292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12250476
• LogD (pH = 7.4): 1.6470146
• Log P: 2.4000275
• Molar Refractivity: 103.1982 cm^3
• Polarizability: 40.10073 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -3.64
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6