5-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 716582
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H19N3O3/c1-9-7-19(8-16(9,22)12-3-4-12)15(21)13-5-11(6-17)14(20)18-10(13)2/h5,9,12,22H,3-4,7-8H2,1-2H3,(H,18,20)/t9-,16+/m1/s1
• InChIKey: LXXOOYHBAKWRNV-ABKXIKBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8751874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4678281
• LogD (pH = 7.4): -0.9498335
• Log P: -0.45197397
• Molar Refractivity: 81.6397 cm^3
• Polarizability: 30.46072 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.93
• LOG S: -2.18
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 2