(3aR,6aS)-2-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 856966
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(C(=O)c2cc3c(nc2)CCC3)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCC2)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C15H19N3O/c19-15(18-8-12-5-16-6-13(12)9-18)11-4-10-2-1-3-14(10)17-7-11/h4,7,12-13,16H,1-3,5-6,8-9H2/t12-,13+
• InChIKey: ONKDYDWOXRYZFV-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• Synonyms: 3-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1577704
• LogD (pH = 7.4): -3.004347
• Log P: 0.124942325
• Molar Refractivity: 73.5451 cm^3
• Polarizability: 28.022902 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.05
• LOG S: -2.35
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1