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

• ChemBase ID: 546525
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)c1ccc(cc1)Cl)C)CCC2
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C20H21ClN2O2/c1-22-12-14-11-16(23-10-2-9-20(14,23)19(22)24)18-8-7-17(25-18)13-3-5-15(21)6-4-13/h3-8,14,16H,2,9-12H2,1H3/t14-,16-,20-/m0/s1
• InChIKey: PLKVXVNYYFQNCR-UVFQYZLESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.17123252
• LogD (pH = 7.4): 1.5062011
• Log P: 2.9122574
• Molar Refractivity: 97.0127 cm^3
• Polarizability: 38.966522 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -3.25
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2