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

• ChemBase ID: 532177
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(=O)[C@@]23N([C@H](c4cn(nc4)C)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-22-12-14(11-21-22)18-9-15-13-23(16-5-3-6-17(10-16)26-2)19(25)20(15)7-4-8-24(18)20/h3,5-6,10-12,15,18H,4,7-9,13H2,1-2H3/t15-,18-,20-/m0/s1
• InChIKey: SRKXXUCLMAWODA-QSFXBCCZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7881526
• LogD (pH = 7.4): 0.9663825
• Log P: 1.6088868
• Molar Refractivity: 109.9475 cm^3
• Polarizability: 38.118103 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: 2.33
• LOG S: -2.66
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2