(2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 698569
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C2CCCC2)C1)Cc1cc(cc(c1)C)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)cc(c1)F)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H30FN3O2/c1-3-23-21(27)19-11-18(24-20(26)16-6-4-5-7-16)13-25(19)12-15-8-14(2)9-17(22)10-15/h8-10,16,18-19H,3-7,11-13H2,1-2H3,(H,23,27)(H,24,26)/t18-,19-/m0/s1
• InChIKey: ZBSXTAVDUCLDSE-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(cyclopentylcarbonyl)amino]-N-ethyl-1-(3-fluoro-5-methylbenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.797492
• LogD (pH = 7.4): 2.6389585
• Log P: 2.6732452
• Molar Refractivity: 103.7171 cm^3
• Polarizability: 40.02433 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: 1.87
• LOG S: -3.54
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6