1-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 416530
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H23N3O2/c22-17-4-2-10-21(17)15-7-5-13(6-8-15)18(23)20-11-14-3-1-9-19-16(14)12-20/h5-8,14,16,19H,1-4,9-12H2/t14-,16+/m0/s1
• InChIKey: SYTYDNNQZVWESN-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-{4-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylcarbonyl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5509708
• LogD (pH = 7.4): -1.5270398
• Log P: 0.6341754
• Molar Refractivity: 88.3808 cm^3
• Polarizability: 33.95466 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: 0.18
• LOG S: -2.95
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2