(3S,4S)-4-(pyridin-2-yl)-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 399341
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C19H21N3O4/c1-11-8-12(2)21(3)17(23)16(11)18(24)22-9-13(14(10-22)19(25)26)15-6-4-5-7-20-15/h4-8,13-14H,9-10H2,1-3H3,(H,25,26)/t13-,14-/m1/s1
• InChIKey: TUAVTYSYZGCHCE-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(pyridin-2-yl)-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-(pyridin-2-yl)-1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-pyridin-2-yl-1-[(1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8170562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3666346
• LogD (pH = 7.4): -2.9779484
• Log P: -0.6422946
• Molar Refractivity: 96.2947 cm^3
• Polarizability: 36.241547 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -1.84
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3