4-[(3aS,6aS)-1-(1-benzofuran-2-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-2-methylpyridine

• ChemBase ID: 730073
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: N1(C[C@H]2N(Cc3oc4c(c3)cccc4)CC[C@H]2C1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)N1C[C@H]2[C@@H](C1)N(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H23N3O/c1-15-10-18(6-8-22-15)24-12-17-7-9-23(20(17)14-24)13-19-11-16-4-2-3-5-21(16)25-19/h2-6,8,10-11,17,20H,7,9,12-14H2,1H3/t17-,20+/m0/s1
• InChIKey: CDMGTVVLKUAQHJ-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-1-(1-benzofuran-2-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-2-methylpyridine
• IUPAC Traditional name: 4-[(3aS,6aS)-1-(1-benzofuran-2-ylmethyl)-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-methylpyridine
• Synonyms: (3aS,6aS)-1-(1-benzofuran-2-ylmethyl)-5-(2-methylpyridin-4-yl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9457157
• LogD (pH = 7.4): -0.23281658
• Log P: 2.771222
• Molar Refractivity: 99.5229 cm^3
• Polarizability: 39.297215 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -3.42
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3