2-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 529734
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC([C@](C1)(O)C)(C)C)C
• Canonical SMILES: Cc1c[nH]c(c(c1=O)C)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H24N2O2/c1-10-6-16-12(11(2)13(10)18)7-17-8-14(3,4)15(5,19)9-17/h6,19H,7-9H2,1-5H3,(H,16,18)/t15-/m0/s1
• InChIKey: LMYKKOCSWBZINY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.674154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0514796
• LogD (pH = 7.4): 0.7151872
• Log P: 1.4391136
• Molar Refractivity: 77.6766 cm^3
• Polarizability: 29.769754 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -1.37
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2