2-[(3R,4S)-3-(2-cyclobutylacetamido)-4-phenylpyrrolidin-1-yl]-N-methylacetamide

• ChemBase ID: 462897
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)c1ccccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-20-19(24)13-22-11-16(15-8-3-2-4-9-15)17(12-22)21-18(23)10-14-6-5-7-14/h2-4,8-9,14,16-17H,5-7,10-13H2,1H3,(H,20,24)(H,21,23)/t16-,17+/m1/s1
• InChIKey: MOSOMYUFMREDAT-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(2-cyclobutylacetamido)-4-phenylpyrrolidin-1-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[(3R,4S)-3-(2-cyclobutylacetamido)-4-phenylpyrrolidin-1-yl]-N-methylacetamide
• Synonyms: 2-cyclobutyl-N-{(3R*,4S*)-1-[2-(methylamino)-2-oxoethyl]-4-phenyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.29811713
• LogD (pH = 7.4): 0.9701515
• Log P: 1.0810448
• Molar Refractivity: 93.8385 cm^3
• Polarizability: 36.75224 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: 2.22
• LOG S: -3.5
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6