(2S,4S)-1-benzyl-N-ethyl-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 403342
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(O)ccc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)O
• InChI: InChI=1S/C21H27N3O2/c1-2-22-21(26)20-12-18(23-13-17-9-6-10-19(25)11-17)15-24(20)14-16-7-4-3-5-8-16/h3-11,18,20,23,25H,2,12-15H2,1H3,(H,22,26)/t18-,20-/m0/s1
• InChIKey: PZKQQYYPRIFAPT-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-ethyl-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-ethyl-4-{[(3-hydroxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-[(3-hydroxybenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.553662
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7185638
• LogD (pH = 7.4): 0.9448897
• Log P: 2.008501
• Molar Refractivity: 103.7826 cm^3
• Polarizability: 40.6389 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.6
• LOG S: -2.08
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6