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

• ChemBase ID: 844509
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(CC(=O)N2C[C@H]3[C@@H](C2)NCCC3)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCCN2)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c22-17-8-7-13-4-1-2-6-16(13)21(17)12-18(23)20-10-14-5-3-9-19-15(14)11-20/h1-2,4,6,14-15,19H,3,5,7-12H2/t14-,15+/m0/s1
• InChIKey: ZQIGLAJPCGAMKZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.266085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6519682
• LogD (pH = 7.4): -1.6284087
• Log P: 0.53323555
• Molar Refractivity: 87.5788 cm^3
• Polarizability: 34.170036 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.95
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2