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

• ChemBase ID: 716008
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(nc2c(n1C)cccc2)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)c1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H26N4O2/c1-26-18-9-4-3-8-17(18)25-22(26)20-14-16-15-27(19-10-5-6-11-21(19)30-2)23(29)24(16)12-7-13-28(20)24/h3-6,8-11,16,20H,7,12-15H2,1-2H3/t16-,20-,24-/m0/s1
• InChIKey: SXTZSVJQMVMIHM-YFBXQHAESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3490838
• LogD (pH = 7.4): 2.754485
• Log P: 2.9163167
• Molar Refractivity: 114.2534 cm^3
• Polarizability: 45.63583 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.66
• LOG S: -4.42
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2