(2S,4S)-1-cyclohexyl-N-ethyl-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide

• ChemBase ID: 634832
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C(=O)c2ccccc2)C1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-2-22-20(26)18-13-16(14-24(18)17-11-7-4-8-12-17)23-21(27)19(25)15-9-5-3-6-10-15/h3,5-6,9-10,16-18H,2,4,7-8,11-14H2,1H3,(H,22,26)(H,23,27)/t16-,18-/m0/s1
• InChIKey: JBBZGBNAQIPMSX-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-cyclohexyl-N-ethyl-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-cyclohexyl-N-ethyl-4-(2-oxo-2-phenylacetamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-cyclohexyl-N-ethyl-4-{[oxo(phenyl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.688578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4791716
• LogD (pH = 7.4): 1.9415779
• Log P: 2.136819
• Molar Refractivity: 103.8719 cm^3
• Polarizability: 40.488216 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.65
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6