(2S,4S)-4-amino-N,N-diethyl-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 392248
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(=O)[nH]c1)N)CC
• InChI: InChI=1S/C15H22N4O3/c1-3-18(4-2)15(22)12-7-11(16)9-19(12)14(21)10-5-6-13(20)17-8-10/h5-6,8,11-12H,3-4,7,9,16H2,1-2H3,(H,17,20)/t11-,12-/m0/s1
• InChIKey: NXRPDXCSZGWXTB-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.602611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6517243
• LogD (pH = 7.4): -3.4483047
• Log P: -1.8553681
• Molar Refractivity: 83.1192 cm^3
• Polarizability: 31.608 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: -2.25
• LOG S: -0.82
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 4