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

• ChemBase ID: 343459
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCCN2)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C16H20N4O3/c21-14(19-7-11-3-1-5-17-12(11)8-19)9-20-15(22)10-23-13-4-2-6-18-16(13)20/h2,4,6,11-12,17H,1,3,5,7-10H2/t11-,12+/m0/s1
• InChIKey: RNVTXXLGJQNJQG-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.205408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0374494
• LogD (pH = 7.4): -3.0136318
• Log P: -0.85198426
• Molar Refractivity: 82.3746 cm^3
• Polarizability: 32.160835 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.31
• LOG S: -2.55
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2