(5S,9aS,9bS)-5-(1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 449280
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C1(=O)[C@@]23N([C@H](c4oc5c(c4)cccc5)C[C@H]2CN1C1CCN(CC1)C)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-24-11-7-18(8-12-24)25-15-17-14-19(26-10-4-9-23(17,26)22(25)27)21-13-16-5-2-3-6-20(16)28-21/h2-3,5-6,13,17-19H,4,7-12,14-15H2,1H3/t17-,19-,23-/m0/s1
• InChIKey: DEUYYKSDHRMXSV-LTMIRXACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(1-benzofuran-2-yl)-2-(1-methylpiperidin-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(1-benzofuran-2-yl)-2-(1-methyl-4-piperidinyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.1382294
• LogD (pH = 7.4): -0.70168906
• Log P: 1.7866703
• Molar Refractivity: 108.973 cm^3
• Polarizability: 43.683746 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -2.51
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 2