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

• ChemBase ID: 518025
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1cc(OC)ccc1)c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1cccc(c1)OC
• InChI: InChI=1S/C23H26N2O3/c1-27-19-8-3-6-16(12-19)21-13-17-15-24(18-7-4-9-20(14-18)28-2)22(26)23(17)10-5-11-25(21)23/h3-4,6-9,12,14,17,21H,5,10-11,13,15H2,1-2H3/t17-,21-,23-/m0/s1
• InChIKey: XNALVTAKBIQPGR-HYVJGQCMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3092717
• LogD (pH = 7.4): 2.0812454
• Log P: 3.0233555
• Molar Refractivity: 107.5073 cm^3
• Polarizability: 42.06393 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.14
• LOG S: -2.97
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2