(2S,4S)-1-benzoyl-4-cyclopentaneamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 599413
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)c2ccccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-2-21-19(25)17-12-16(22-18(24)14-8-6-7-9-14)13-23(17)20(26)15-10-4-3-5-11-15/h3-5,10-11,14,16-17H,2,6-9,12-13H2,1H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: CBGDBQAGLHMSNN-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzoyl-4-cyclopentaneamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzoyl-4-cyclopentaneamido-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzoyl-4-[(cyclopentylcarbonyl)amino]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3737172
• LogD (pH = 7.4): 1.3737174
• Log P: 1.3737174
• Molar Refractivity: 98.7886 cm^3
• Polarizability: 38.07513 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.1
• LOG S: -3.03
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5