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

• ChemBase ID: 486093
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C1(=O)[C@@]23N([C@H](c4cn(nc4)CC)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)CC
• InChI: InChI=1S/C21H26N4O2/c1-3-23-13-15(12-22-23)19-10-16-14-24(17-6-4-7-18(11-17)27-2)20(26)21(16)8-5-9-25(19)21/h4,6-7,11-13,16,19H,3,5,8-10,14H2,1-2H3/t16-,19-,21-/m0/s1
• InChIKey: NYUBVMHQWYFAGM-LRQRDZAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.36091805
• LogD (pH = 7.4): 1.3808013
• Log P: 1.9656948
• Molar Refractivity: 114.6961 cm^3
• Polarizability: 39.95798 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: 2.86
• LOG S: -3.08
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2