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

• ChemBase ID: 695085
• Molecular Formular: C22H25ClN2O3
• Molecular Mass: 400.8985
• Monoisotopic Mass: 400.15537035
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)COC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-27-14-18-6-7-20(28-18)19-11-16-13-24(12-15-4-2-5-17(23)10-15)21(26)22(16)8-3-9-25(19)22/h2,4-7,10,16,19H,3,8-9,11-14H2,1H3/t16-,19-,22-/m0/s1
• InChIKey: RHXHADRJPOFXHG-BPXKWBHBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.330239
• LogD (pH = 7.4): 2.100696
• Log P: 2.8652818
• Molar Refractivity: 108.0562 cm^3
• Polarizability: 41.99505 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -3.4
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4