3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2-ethoxypyridine

• ChemBase ID: 568382
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: N1(C(=O)c2c(nccc2)OCC)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C14H19N3O2/c1-2-19-13-11(4-3-6-16-13)14(18)17-7-5-10-8-15-9-12(10)17/h3-4,6,10,12,15H,2,5,7-9H2,1H3/t10-,12+/m0/s1
• InChIKey: KALFBVOFADARES-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2-ethoxypyridine
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-ethoxypyridine
• Synonyms: (3aS,6aS)-1-[(2-ethoxypyridin-3-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7973294
• LogD (pH = 7.4): -2.4115434
• Log P: 0.43674916
• Molar Refractivity: 72.274 cm^3
• Polarizability: 27.757357 Å^3
• Polar Surface Area: 54.46 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: 0.33
• LOG S: -2.7
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3