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

• ChemBase ID: 541540
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C
• InChI: InChI=1S/C24H28N2O2/c1-17-4-8-19(9-5-17)22-14-20-16-25(15-18-6-10-21(28-2)11-7-18)23(27)24(20)12-3-13-26(22)24/h4-11,20,22H,3,12-16H2,1-2H3/t20-,22-,24-/m0/s1
• InChIKey: HADGUZCXBLGXIB-SSPYTLHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.57162595
• LogD (pH = 7.4): 2.1755035
• Log P: 3.760963
• Molar Refractivity: 110.9203 cm^3
• Polarizability: 43.17359 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: -3.48
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3