(5S,9aS,9bS)-5-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 604133
• Molecular Formular: C23H23ClN2O4
• Molecular Mass: 426.89272
• Monoisotopic Mass: 426.13463491
• SMILES: C1(=O)[C@@]23N([C@H](c4c(cc5c(c4)OCO5)Cl)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H23ClN2O4/c1-28-16-5-2-4-15(9-16)25-12-14-8-19(26-7-3-6-23(14,26)22(25)27)17-10-20-21(11-18(17)24)30-13-29-20/h2,4-5,9-11,14,19H,3,6-8,12-13H2,1H3/t14-,19-,23-/m0/s1
• InChIKey: DORQGDVPPGSMPR-FAHJTYSBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.794841
• LogD (pH = 7.4): 3.2291124
• Log P: 3.408305
• Molar Refractivity: 111.6158 cm^3
• Polarizability: 43.905716 Å^3
• Polar Surface Area: 51.24 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: 4.57
• LOG S: -3.13
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2