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

• ChemBase ID: 630043
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C26H31N3O2/c1-3-27-26(30)24-15-21(18-29(24)17-19-9-5-4-6-10-19)28-16-23-22-12-8-7-11-20(22)13-14-25(23)31-2/h4-14,21,24,28H,3,15-18H2,1-2H3,(H,27,30)/t21-,24-/m0/s1
• InChIKey: JFSUSXQFNQWCFL-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-{[(2-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.36
• LOG S: -3.35
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 124.7151 cm^3
• Polarizability: 50.11576 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.437193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35286322
• LogD (pH = 7.4): 1.9519613
• Log P: 3.5182006