(2S,4S)-4-amino-1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 861642
• Molecular Formular: C17H25ClN4O3
• Molecular Mass: 368.8584
• Monoisotopic Mass: 368.16151836
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)N)CC
• InChI: InChI=1S/C17H25ClN4O3/c1-5-21(6-2)16(24)12-7-11(19)8-22(12)17(25)13-9(3)14(18)10(4)20-15(13)23/h11-12H,5-8,19H2,1-4H3,(H,20,23)/t11-,12-/m0/s1
• InChIKey: XGQCKNWMQHKKNA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.786574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5425656
• LogD (pH = 7.4): -2.3296213
• Log P: -1.0461773
• Molar Refractivity: 98.0116 cm^3
• Polarizability: 37.15351 Å^3
• Polar Surface Area: 95.74 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: -0.92
• LOG S: -2.41
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 4