(2S,4R)-4-amino-1-[3-(benzyloxy)propyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 773601
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)CCCOCc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CCCOCc1ccccc1)N
• InChI: InChI=1S/C16H25N3O2/c1-18-16(20)15-10-14(17)11-19(15)8-5-9-21-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,17H2,1H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: DHCNZGLQTWOTMA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(benzyloxy)propyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[3-(benzyloxy)propyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[3-(benzyloxy)propyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.655417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2779047
• LogD (pH = 7.4): -1.7801366
• Log P: 0.18551792
• Molar Refractivity: 83.5748 cm^3
• Polarizability: 32.963997 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -1.68
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7