3-(3-hydroxypyrrolidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 359645
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C12H16N2O3/c1-7-5-8(2)13-11(16)10(7)12(17)14-4-3-9(15)6-14/h5,9,15H,3-4,6H2,1-2H3,(H,13,16)
• InChIKey: ANWCVMXSAXPFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypyrrolidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(3-hydroxypyrrolidine-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-[(3-hydroxy-1-pyrrolidinyl)carbonyl]-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0519531
• LogD (pH = 7.4): -1.052041
• Log P: -1.0519516
• Molar Refractivity: 64.6952 cm^3
• Polarizability: 23.96954 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.43
• LOG S: -1.01
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 1