(3aS,6aS)-5-[(6-methoxynaphthalen-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 693993
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: N1(C[C@H]2[C@@H](C1)NCC2)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C18H22N2O/c1-21-17-5-4-14-8-13(2-3-15(14)9-17)10-20-11-16-6-7-19-18(16)12-20/h2-5,8-9,16,18-19H,6-7,10-12H2,1H3/t16-,18+/m0/s1
• InChIKey: NLEFNVLFFCGJIG-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[(6-methoxynaphthalen-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-[(6-methoxynaphthalen-2-yl)methyl]-hexahydro-1H-pyrrolo[3,4-b]pyrrole
• Synonyms: (3aS*,6aS*)-5-[(6-methoxy-2-naphthyl)methyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0278099
• LogD (pH = 7.4): -0.77905303
• Log P: 2.3360372
• Molar Refractivity: 85.4899 cm^3
• Polarizability: 34.918003 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -2.55
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3