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

• ChemBase ID: 447498
• Molecular Formular: C16H18ClFN2O
• Molecular Mass: 308.7783232
• Monoisotopic Mass: 308.10916911
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(cc(cc1)F)Cl)C)CCC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C16H18ClFN2O/c1-19-9-10-7-14(12-4-3-11(18)8-13(12)17)20-6-2-5-16(10,20)15(19)21/h3-4,8,10,14H,2,5-7,9H2,1H3/t10-,14-,16-/m0/s1
• InChIKey: WKIAJZNAILRAQP-FSBGKCOPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58059543
• LogD (pH = 7.4): 2.1506715
• Log P: 2.4274862
• Molar Refractivity: 79.8245 cm^3
• Polarizability: 30.860912 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -2.2
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1