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

• ChemBase ID: 488899
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: C1(=O)[C@@]23N([C@H](c4c(cc(c(c4)OC)OC)OC)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C25H30N2O5/c1-29-18-8-5-7-17(12-18)26-15-16-11-20(27-10-6-9-25(16,27)24(26)28)19-13-22(31-3)23(32-4)14-21(19)30-2/h5,7-8,12-14,16,20H,6,9-11,15H2,1-4H3/t16-,20-,25-/m0/s1
• InChIKey: PYXGZHGDPQKDMJ-BLRRAGTOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.73887175
• LogD (pH = 7.4): 2.3667274
• Log P: 2.708013
• Molar Refractivity: 120.4337 cm^3
• Polarizability: 47.107815 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.87
• LOG S: -3.18
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 2