(2S,4S)-1-benzyl-N-ethyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 831871
• Molecular Formular: C25H29N3O
• Molecular Mass: 387.51726
• Monoisotopic Mass: 387.23106256
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c2c(ccc1)cccc2)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C25H29N3O/c1-2-26-25(29)24-15-22(18-28(24)17-19-9-4-3-5-10-19)27-16-21-13-8-12-20-11-6-7-14-23(20)21/h3-14,22,24,27H,2,15-18H2,1H3,(H,26,29)/t22-,24-/m0/s1
• InChIKey: DCDMHUNCFDNYJG-UPVQGACJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.735126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35094857
• LogD (pH = 7.4): 1.5599691
• Log P: 3.6758718
• Molar Refractivity: 118.2519 cm^3
• Polarizability: 47.642475 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.44
• LOG S: -3.15
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6