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

• ChemBase ID: 825160
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: c1(nc2c(n1CC)cccc2)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1nc2c(n1CC)cccc2
• InChI: InChI=1S/C26H30N4O2/c1-3-29-21-11-6-5-10-20(21)27-24(29)22-15-19-17-28(16-18-9-4-7-12-23(18)32-2)25(31)26(19)13-8-14-30(22)26/h4-7,9-12,19,22H,3,8,13-17H2,1-2H3/t19-,22-,26-/m0/s1
• InChIKey: BTPJLBCLFNZLJZ-NHZRIVAWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.393409
• LogD (pH = 7.4): 3.0139859
• Log P: 3.3396394
• Molar Refractivity: 123.837 cm^3
• Polarizability: 49.333057 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.55
• LOG S: -3.51
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3