(3aS,6aS)-5-(furan-3-carbonyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 534961
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1(C(=O)c2cocc2)C[C@@H]2[C@H](C1)CCN2C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cocc1)N1C[C@H]2[C@@H](C1)N(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c23-20(18-9-12-24-15-18)22-13-17-8-11-21(19(17)14-22)10-4-7-16-5-2-1-3-6-16/h1-7,9,12,15,17,19H,8,10-11,13-14H2/b7-4+/t17-,19+/m0/s1
• InChIKey: RNWFOCVYRQJJHO-ABTXCIMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(furan-3-carbonyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-(furan-3-carbonyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS,6aS)-5-(3-furoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43608385
• LogD (pH = 7.4): 2.1681495
• Log P: 2.7185097
• Molar Refractivity: 95.6449 cm^3
• Polarizability: 36.09861 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.63
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4