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

• ChemBase ID: 514161
• Molecular Formular: C24H25ClN2O3
• Molecular Mass: 424.9199
• Monoisotopic Mass: 424.15537035
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc3c(OCCO3)cc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H25ClN2O3/c25-19-4-1-3-16(11-19)14-26-15-18-13-20(27-8-2-7-24(18,27)23(26)28)17-5-6-21-22(12-17)30-10-9-29-21/h1,3-6,11-12,18,20H,2,7-10,13-15H2/t18-,20-,24-/m0/s1
• InChIKey: JOJUGLXKHAXDGC-WXVUKLJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93836445
• LogD (pH = 7.4): 2.7114787
• Log P: 3.52239
• Molar Refractivity: 115.1781 cm^3
• Polarizability: 45.05667 Å^3
• Polar Surface Area: 42.01 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: 4.3
• LOG S: -3.85
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3