(3S,4S)-4-cyclopropyl-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 863387
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-8-5-9(2)17-14(19)13(8)15(20)18-6-11(10-3-4-10)12(7-18)16(21)22/h5,10-12H,3-4,6-7H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+/m0/s1
• InChIKey: QWOAYLFTGSHWMA-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1686697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2411587
• LogD (pH = 7.4): -2.9473908
• Log P: 0.107232615
• Molar Refractivity: 81.2822 cm^3
• Polarizability: 30.52409 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -2.87
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 3