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

• ChemBase ID: 827812
• Molecular Formular: C31H33N3O
• Molecular Mass: 463.61322
• Monoisotopic Mass: 463.26236269
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H33N3O/c1-2-32-31(35)30-19-28(22-34(30)21-27-13-8-12-26-11-6-7-14-29(26)27)33-20-23-15-17-25(18-16-23)24-9-4-3-5-10-24/h3-18,28,30,33H,2,19-22H2,1H3,(H,32,35)/t28-,30-/m0/s1
• InChIKey: LIOBWXPVAUGKBN-JDXGNMNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.86998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8881773
• LogD (pH = 7.4): 3.5014253
• Log P: 5.323097
• Molar Refractivity: 143.3881 cm^3
• Polarizability: 58.71664 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 6.33
• LOG S: -5.37
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7