1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 609287
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)Cc2c3c(oc2)c(c(cc3C)C)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C19H24N2O2/c1-11-6-12(2)18-15(10-23-19(18)13(11)3)7-17(22)21-5-4-14-8-20-9-16(14)21/h6,10,14,16,20H,4-5,7-9H2,1-3H3/t14-,16+/m0/s1
• InChIKey: GRQKSJXZVNOCBU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• Synonyms: (3aS,6aS)-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6936485
• LogD (pH = 7.4): -0.30821002
• Log P: 2.5403802
• Molar Refractivity: 90.9217 cm^3
• Polarizability: 36.01154 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -3.94
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2