(2S,4R)-N-ethyl-4-{[(4-phenylphenyl)methyl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 611188
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N4O/c1-2-28-26(31)25-16-24(19-30(25)18-21-12-14-27-15-13-21)29-17-20-8-10-23(11-9-20)22-6-4-3-5-7-22/h3-15,24-25,29H,2,16-19H2,1H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: RJLUYRMMVFFAPJ-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-4-{[(4-phenylphenyl)methyl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-4-{[(4-phenylphenyl)methyl]amino}-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(4-biphenylylmethyl)amino]-N-ethyl-1-(4-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.48457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.059223603
• LogD (pH = 7.4): 1.3133496
• Log P: 3.1159482
• Molar Refractivity: 124.781 cm^3
• Polarizability: 50.15949 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.66
• LOG S: -3.6
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7