(2S,4R)-4-amino-1-[(6-chloropyridin-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 475714
• Molecular Formular: C15H23ClN4O
• Molecular Mass: 310.82232
• Monoisotopic Mass: 310.15603906
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1cnc(Cl)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(nc1)Cl)N)CC
• InChI: InChI=1S/C15H23ClN4O/c1-3-19(4-2)15(21)13-7-12(17)10-20(13)9-11-5-6-14(16)18-8-11/h5-6,8,12-13H,3-4,7,9-10,17H2,1-2H3/t12-,13+/m1/s1
• InChIKey: MZNRYXQOKAOFLI-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(6-chloropyridin-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(6-chloropyridin-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(6-chloropyridin-3-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.277755
• LogD (pH = 7.4): -1.2207848
• Log P: 0.7163751
• Molar Refractivity: 85.769 cm^3
• Polarizability: 33.30762 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.59
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5