1-{2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 840679
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C15H21N3O3/c1-21-13-5-3-7-17(15(13)20)10-14(19)18-8-11-4-2-6-16-12(11)9-18/h3,5,7,11-12,16H,2,4,6,8-10H2,1H3/t11-,12+/m0/s1
• InChIKey: ZSBUAUAYDDSPKA-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• Synonyms: 3-methoxy-1-{2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9261122
• LogD (pH = 7.4): -2.9025526
• Log P: -0.7409084
• Molar Refractivity: 79.9376 cm^3
• Polarizability: 30.351385 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.58
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3