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

• ChemBase ID: 425500
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: [C@@]12(C(=O)N3CC=C(c4ccc(cc4)F)CC3)[C@H](CNC2)CNC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C18H22FN3O/c19-16-3-1-13(2-4-16)14-5-7-22(8-6-14)17(23)18-11-20-9-15(18)10-21-12-18/h1-5,15,20-21H,6-12H2/t15-,18-
• InChIKey: HDNMQRJPOZGATD-RZDIXWSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
• Synonyms: cis-3a-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.439872
• LogD (pH = 7.4): -3.6020012
• Log P: 0.6243027
• Molar Refractivity: 88.3819 cm^3
• Polarizability: 33.984932 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.08
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2