(2S,4S)-4-amino-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 859341
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)N
• InChI: InChI=1S/C16H25N3O2/c1-10-6-15(21-4)11(2)5-12(10)8-19-9-13(17)7-14(19)16(20)18-3/h5-6,13-14H,7-9,17H2,1-4H3,(H,18,20)/t13-,14-/m0/s1
• InChIKey: ONIMFMZTZBDFSP-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(4-methoxy-2,5-dimethylbenzyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1763763
• LogD (pH = 7.4): -0.9053478
• Log P: 1.0417053
• Molar Refractivity: 84.2115 cm^3
• Polarizability: 32.794518 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.52
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4