2-(5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}furan-2-yl)benzonitrile

• ChemBase ID: 819010
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(oc(cc1)CN1C[C@H]2[C@H](N(CC2)C)C1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C19H21N3O/c1-21-9-8-15-11-22(13-18(15)21)12-16-6-7-19(23-16)17-5-3-2-4-14(17)10-20/h2-7,15,18H,8-9,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: HAMNXSBTZYRKNU-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}furan-2-yl)benzonitrile
• Synonyms: 2-(5-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}-2-furyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.188253
• LogD (pH = 7.4): 0.35191512
• Log P: 2.370849
• Molar Refractivity: 90.9974 cm^3
• Polarizability: 36.345303 Å^3
• Polar Surface Area: 43.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -2.17
• Polar Surface Area: 43.41 Å^2
• Rotatable Bonds: 3