(3aR,6aS)-2-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 471578
• Molecular Formular: C14H18ClFN2
• Molecular Mass: 268.7575232
• Monoisotopic Mass: 268.11425449
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H18ClFN2/c1-17-6-11-8-18(9-12(11)7-17)5-10-2-3-14(16)13(15)4-10/h2-4,11-12H,5-9H2,1H3/t11-,12+
• InChIKey: YVRSJGDVYKPAGT-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-hexahydropyrrolo[3,4-c]pyrrole
• Synonyms: (3aR*,6aS*)-2-(3-chloro-4-fluorobenzyl)-5-methyloctahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0432115
• LogD (pH = 7.4): -0.24165659
• Log P: 2.2342122
• Molar Refractivity: 73.2314 cm^3
• Polarizability: 28.202084 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.46
• LOG S: -2.25
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2