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

• ChemBase ID: 339175
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)c2ccccc2)CCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-3-11-24-15-19(16(2)23-24)20-13-17-14-25(18-8-5-4-6-9-18)21(27)22(17)10-7-12-26(20)22/h4-6,8-9,15,17,20H,3,7,10-14H2,1-2H3/t17-,20-,22-/m0/s1
• InChIKey: ZJCUJVGFTYYTSM-XJABCFGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18327838
• LogD (pH = 7.4): 1.9568362
• Log P: 2.7772586
• Molar Refractivity: 117.3484 cm^3
• Polarizability: 41.043438 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.61
• LOG S: -4.3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2