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

• ChemBase ID: 422014
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(non3)ccc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1non2
• InChI: InChI=1S/C23H24N4O3/c1-29-17-8-6-15(7-9-17)13-26-14-16-12-20(27-11-3-10-23(16,27)22(26)28)18-4-2-5-19-21(18)25-30-24-19/h2,4-9,16,20H,3,10-14H2,1H3/t16-,20-,23-/m0/s1
• InChIKey: GMZMFZJRESUVPN-GRWTVWFQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4000594
• LogD (pH = 7.4): 1.3163031
• Log P: 2.5975642
• Molar Refractivity: 111.9559 cm^3
• Polarizability: 44.040287 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.2
• LOG S: -2.15
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3