3-methoxy-1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 464982
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H20N2O4/c1-21-14-3-2-6-17(16(14)20)9-15(19)18-7-10-11(8-18)13-5-4-12(10)22-13/h2-3,6,10-13H,4-5,7-9H2,1H3/t10-,11+,12+,13-
• InChIKey: FYIWFQFKANTCEE-FNFFVJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 3-methoxy-1-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.284197
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.74253166
• LogD (pH = 7.4): -0.74253166
• Log P: -0.74253166
• Molar Refractivity: 80.8761 cm^3
• Polarizability: 30.66315 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.42
• LOG S: -2.37
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3