(5S,9aS,9bS)-2-(2-phenylethyl)-5-[1-(pyridin-2-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 526318
• Molecular Formular: C26H28N4O
• Molecular Mass: 412.52672
• Monoisotopic Mass: 412.22631154
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3ncccc3)ccc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1ccccn1
• InChI: InChI=1S/C26H28N4O/c31-25-26-13-7-16-30(26)23(22-10-6-15-29(22)24-11-4-5-14-27-24)18-21(26)19-28(25)17-12-20-8-2-1-3-9-20/h1-6,8-11,14-15,21,23H,7,12-13,16-19H2/t21-,23-,26-/m0/s1
• InChIKey: UDOVUVSNSCAONF-KJOQGJGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0846877
• LogD (pH = 7.4): 2.8424907
• Log P: 3.9521787
• Molar Refractivity: 131.9574 cm^3
• Polarizability: 47.150963 Å^3
• Polar Surface Area: 41.37 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: 3.79
• LOG S: -4.46
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5