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

• ChemBase ID: 725330
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@]([C@@H](C1)C)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H26N2O2/c1-11-7-18-15(13(3)16(11)20)9-19-8-12(2)17(21,10-19)14-5-4-6-14/h7,12,14,21H,4-6,8-10H2,1-3H3,(H,18,20)/t12-,17+/m1/s1
• InChIKey: DGTOQEFXHRNWBU-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0878965
• LogD (pH = 7.4): 0.6571618
• Log P: 1.8151
• Molar Refractivity: 85.1281 cm^3
• Polarizability: 32.72451 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -1.89
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3