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

• ChemBase ID: 610838
• Molecular Formular: C23H23ClN2O3
• Molecular Mass: 410.89332
• Monoisotopic Mass: 410.13972029
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3OCOc3ccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1OCO2
• InChI: InChI=1S/C23H23ClN2O3/c24-17-5-1-4-15(10-17)12-25-13-16-11-19(26-9-3-8-23(16,26)22(25)27)18-6-2-7-20-21(18)29-14-28-20/h1-2,4-7,10,16,19H,3,8-9,11-14H2/t16-,19-,23-/m0/s1
• InChIKey: LXARYQVNOADPCM-NVVBAYIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1893749
• LogD (pH = 7.4): 2.9505804
• Log P: 3.6324909
• Molar Refractivity: 109.9876 cm^3
• Polarizability: 43.215794 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: 3.94
• LOG S: -3.35
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3