1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(2-methoxyphenoxy)piperidine

• ChemBase ID: 475535
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: [C@]12(C(=O)N3CCC(Oc4c(OC)cccc4)CC3)[C@@H](CNC2)CNC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C19H27N3O3/c1-24-16-4-2-3-5-17(16)25-15-6-8-22(9-7-15)18(23)19-12-20-10-14(19)11-21-13-19/h2-5,14-15,20-21H,6-13H2,1H3/t14-,19-
• InChIKey: FUROJQZVTMZZOE-QUWSVYMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(2-methoxyphenoxy)piperidine
• IUPAC Traditional name: 1-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(2-methoxyphenoxy)piperidine
• Synonyms: cis-3a-{[4-(2-methoxyphenoxy)piperidin-1-yl]carbonyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.1313 cm^3
• Polarizability: 37.70125 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.2482896
• LogD (pH = 7.4): -4.410424
• Log P: -0.18410982

供应商提供(Chembridge)

• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -3.47