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

• ChemBase ID: 422887
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(ccc1)C)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O2/c1-17-6-3-8-19(12-17)22-14-20-16-25(15-18-7-4-9-21(13-18)28-2)23(27)24(20)10-5-11-26(22)24/h3-4,6-9,12-13,20,22H,5,10-11,14-16H2,1-2H3/t20-,22-,24-/m0/s1
• InChIKey: QUYSLZZSMKTLJJ-SSPYTLHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5375546
• LogD (pH = 7.4): 2.1088514
• Log P: 3.760963
• Molar Refractivity: 110.9203 cm^3
• Polarizability: 43.173664 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: 4.08
• LOG S: -3.45
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3