(2S,4S)-4-amino-1-(5-chloropyridine-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 586629
• Molecular Formular: C15H21ClN4O2
• Molecular Mass: 324.80584
• Monoisotopic Mass: 324.13530361
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1ncc(cc1)Cl
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cn1)Cl)N)CC
• InChI: InChI=1S/C15H21ClN4O2/c1-3-19(4-2)15(22)13-7-11(17)9-20(13)14(21)12-6-5-10(16)8-18-12/h5-6,8,11,13H,3-4,7,9,17H2,1-2H3/t11-,13-/m0/s1
• InChIKey: NMQFYNGLVCGDFS-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(5-chloropyridine-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(5-chloropyridine-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(5-chloropyridin-2-yl)carbonyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.391867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.700991
• LogD (pH = 7.4): -1.4989036
• Log P: 0.2386439
• Molar Refractivity: 84.6648 cm^3
• Polarizability: 32.78579 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -2.67
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4