(2S,4S)-1-(cyclohexylmethyl)-N-ethyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase ID: 547533
• 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)C)C1)CC1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O2/c1-3-23-22(27)20-13-19(15-25(20)14-17-7-5-4-6-8-17)24-21(26)18-11-9-16(2)10-12-18/h9-12,17,19-20H,3-8,13-15H2,1-2H3,(H,23,27)(H,24,26)/t19-,20-/m0/s1
• InChIKey: JOATWCNIBIQHFM-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(cyclohexylmethyl)-N-ethyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(cyclohexylmethyl)-N-ethyl-4-(4-methylbenzamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(cyclohexylmethyl)-N-ethyl-4-[(4-methylbenzoyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6563957
• LogD (pH = 7.4): 2.418382
• Log P: 3.1055942
• Molar Refractivity: 108.7024 cm^3
• Polarizability: 41.98332 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: 3.01
• LOG S: -4.48
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6