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

• ChemBase ID: 559446
• Molecular Formular: C23H25ClN2O2
• Molecular Mass: 396.9098
• Monoisotopic Mass: 396.16045573
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(Cl)cccc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1Cl
• InChI: InChI=1S/C23H25ClN2O2/c1-28-18-9-7-16(8-10-18)14-25-15-17-13-21(19-5-2-3-6-20(19)24)26-12-4-11-23(17,26)22(25)27/h2-3,5-10,17,21H,4,11-15H2,1H3/t17-,21-,23-/m0/s1
• InChIKey: SUPYDVQSAISYCQ-HYVJGQCMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.381323
• LogD (pH = 7.4): 3.1458297
• Log P: 3.851586
• Molar Refractivity: 110.6839 cm^3
• Polarizability: 43.262947 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.29
• LOG S: -3.58
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3