(2S,4R)-4-cyclohexaneamido-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 753250
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCCCC2)C1)CCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c1-2-23-22(27)20-15-19(24-21(26)18-11-7-4-8-12-18)16-25(20)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,18-20H,2,4,7-8,11-16H2,1H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1
• InChIKey: NETNHIYHHHOPOB-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-cyclohexaneamido-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-cyclohexaneamido-N-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(cyclohexylcarbonyl)amino]-N-ethyl-1-(2-phenylethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0548351
• LogD (pH = 7.4): 2.5404909
• Log P: 2.7503517
• Molar Refractivity: 107.8155 cm^3
• Polarizability: 42.20285 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: 2.35
• LOG S: -3.92
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7