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

• ChemBase ID: 399903
• Molecular Formular: C23H22Cl2N2O3
• Molecular Mass: 445.33838
• Monoisotopic Mass: 444.10074793
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc3c(c1)OCO3)Cl)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H22Cl2N2O3/c24-16-4-1-3-14(7-16)11-26-12-15-8-19(27-6-2-5-23(15,27)22(26)28)17-9-20-21(10-18(17)25)30-13-29-20/h1,3-4,7,9-10,15,19H,2,5-6,8,11-13H2/t15-,19-,23-/m0/s1
• InChIKey: CNWGMFAKTIIFIJ-FOMLIJIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl]-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-chlorophenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(6-chloro-1,3-benzodioxol-5-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): 2.4661932
• LogD (pH = 7.4): 3.9953127
• Log P: 4.2365355
• Molar Refractivity: 114.7924 cm^3
• Polarizability: 45.112427 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: 4.73
• LOG S: -3.84
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3