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

• ChemBase ID: 350905
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c2c(ccc1)cccc2)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C24H27N3O/c1-25-24(28)23-14-21(17-27(23)16-18-8-3-2-4-9-18)26-15-20-12-7-11-19-10-5-6-13-22(19)20/h2-13,21,23,26H,14-17H2,1H3,(H,25,28)/t21-,23+/m1/s1
• InChIKey: CXXPLSUFWNIETK-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.815841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4037358E-4
• LogD (pH = 7.4): 1.2033832
• Log P: 3.319064
• Molar Refractivity: 113.5033 cm^3
• Polarizability: 45.795464 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.91
• LOG S: -2.81
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6