2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 574725
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(CN2CCCC2)(O)COCC1)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H29N3O3/c1-14-9-19-16(15(2)17(14)22)10-21-7-8-24-13-18(23,12-21)11-20-5-3-4-6-20/h9,23H,3-8,10-13H2,1-2H3,(H,19,22)
• InChIKey: XAOBQKQFVRFAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.176031
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9183302
• LogD (pH = 7.4): -1.19403
• Log P: 0.4281372
• Molar Refractivity: 95.9069 cm^3
• Polarizability: 36.79023 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: 0.27
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 4