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

• ChemBase ID: 853962
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: N1(C(=O)[C@@]23N([C@H](c4n(ccc4)c4cnccc4)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1cccnc1
• InChI: InChI=1S/C25H26N4O2/c1-31-23-10-3-2-8-21(23)28-17-18-15-22(29-14-6-11-25(18,29)24(28)30)20-9-5-13-27(20)19-7-4-12-26-16-19/h2-5,7-10,12-13,16,18,22H,6,11,14-15,17H2,1H3/t18-,22-,25-/m0/s1
• InChIKey: OIOLYTDSNIQXKQ-PZGSVQSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(2-methoxyphenyl)-5-[1-(pyridin-3-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-(2-methoxyphenyl)-5-[1-(pyridin-3-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2-methoxyphenyl)-5-[1-(3-pyridinyl)-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): 0.20805596
• LogD (pH = 7.4): 2.1527696
• Log P: 2.8448741
• Molar Refractivity: 128.5171 cm^3
• Polarizability: 46.640053 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -3.77
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3