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

• ChemBase ID: 593492
• Molecular Formular: C28H30N2O3
• Molecular Mass: 442.5494
• Monoisotopic Mass: 442.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(c(cc1)OC)cccc3)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C28H30N2O3/c1-32-21-10-8-19(9-11-21)17-29-18-20-16-25(30-15-5-14-28(20,30)27(29)31)23-12-13-26(33-2)24-7-4-3-6-22(23)24/h3-4,6-13,20,25H,5,14-18H2,1-2H3/t20-,25-,28-/m0/s1
• InChIKey: YQDIFUPZFLMDIQ-ATZAZFCXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81237626
• LogD (pH = 7.4): 2.3327274
• Log P: 4.079347
• Molar Refractivity: 128.7925 cm^3
• Polarizability: 51.45327 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.67
• LOG S: -4.09
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3