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

• ChemBase ID: 422180
• Molecular Formular: C25H27N5O
• Molecular Mass: 413.51478
• Monoisotopic Mass: 413.22156051
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3ncccn3)ccc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1ncccn1
• InChI: InChI=1S/C25H27N5O/c31-23-25-11-5-15-30(25)22(21-9-4-14-29(21)24-26-12-6-13-27-24)17-20(25)18-28(23)16-10-19-7-2-1-3-8-19/h1-4,6-9,12-14,20,22H,5,10-11,15-18H2/t20-,22-,25-/m0/s1
• InChIKey: QLIUHBLBRCGDQX-XTJBDQBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(2-phenylethyl)-5-[1-(pyrimidin-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-(pyrimidin-2-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2-phenylethyl)-5-[1-(2-pyrimidinyl)-1H-pyrrol-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): 0.6077441
• LogD (pH = 7.4): 2.3791804
• Log P: 3.3306694
• Molar Refractivity: 130.4111 cm^3
• Polarizability: 46.25617 Å^3
• Polar Surface Area: 54.26 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: 2.84
• LOG S: -3.9
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5