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

• ChemBase ID: 694600
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1c(F)cccc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)CCc1ccccc1F
• InChI: InChI=1S/C21H30FN3O2/c1-2-23-21(27)19-13-16(14-25(19)17-8-4-5-9-17)24-20(26)12-11-15-7-3-6-10-18(15)22/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3,(H,23,27)(H,24,26)/t16-,19-/m0/s1
• InChIKey: YRHGXAYVILWTBB-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.863068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08676809
• LogD (pH = 7.4): 1.8256923
• Log P: 2.4000275
• Molar Refractivity: 103.1982 cm^3
• Polarizability: 40.101826 Å^3
• Polar Surface Area: 61.44 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.61
• Polar Surface Area: 61.44 Å^2