2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-5-chloro-3-fluoropyridine

• ChemBase ID: 866144
• Molecular Formular: C12H15ClFN3
• Molecular Mass: 255.7190032
• Monoisotopic Mass: 255.0938534
• SMILES: N1(c2ncc(cc2F)Cl)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Clc1cnc(c(c1)F)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C12H15ClFN3/c1-16-3-2-8-6-17(7-11(8)16)12-10(14)4-9(13)5-15-12/h4-5,8,11H,2-3,6-7H2,1H3/t8-,11+/m0/s1
• InChIKey: OIIZXCTXSHJGMR-GZMMTYOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-5-chloro-3-fluoropyridine
• IUPAC Traditional name: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-5-chloro-3-fluoropyridine
• Synonyms: (3aS,6aS)-5-(5-chloro-3-fluoropyridin-2-yl)-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.46275556
• LogD (pH = 7.4): 1.3113863
• Log P: 2.1774585
• Molar Refractivity: 66.9349 cm^3
• Polarizability: 25.11435 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.86
• LOG S: -1.65
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1