(2S,4S)-1-cyclopentyl-N-ethyl-4-(4-propylbenzamido)pyrrolidine-2-carboxamide

• ChemBase ID: 837046
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(cc2)CCC)C1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1ccc(cc1)CCC
• InChI: InChI=1S/C22H33N3O2/c1-3-7-16-10-12-17(13-11-16)21(26)24-18-14-20(22(27)23-4-2)25(15-18)19-8-5-6-9-19/h10-13,18-20H,3-9,14-15H2,1-2H3,(H,23,27)(H,24,26)/t18-,20-/m0/s1
• InChIKey: FAXBESPQTHJFDI-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclopentyl-N-ethyl-4-(4-propylbenzamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclopentyl-N-ethyl-4-(4-propylbenzamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclopentyl-N-ethyl-4-[(4-propylbenzoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0673685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0506759
• LogD (pH = 7.4): 2.7569354
• Log P: 3.23515
• Molar Refractivity: 108.5726 cm^3
• Polarizability: 41.982338 Å^3
• Polar Surface Area: 61.44 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: 2.98
• LOG S: -4.45
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7