(5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 522875
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc3c(OCCO3)cc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H25N3O3/c27-22-23-6-2-8-26(23)19(17-4-5-20-21(11-17)29-10-9-28-20)12-18(23)15-25(22)14-16-3-1-7-24-13-16/h1,3-5,7,11,13,18-19H,2,6,8-10,12,14-15H2/t18-,19-,23-/m0/s1
• InChIKey: PDZLBARZXUNNLR-YDHSSHFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8649565
• LogD (pH = 7.4): 0.9462695
• Log P: 1.7006729
• Molar Refractivity: 108.2164 cm^3
• Polarizability: 42.290585 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -2.16
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3