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

• ChemBase ID: 787539
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)c2cc(OC)ccc2)CCC3)c(n(nc1)C)C
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-18(12-22-23(14)2)19-10-15-13-24(16-6-4-7-17(11-16)27-3)20(26)21(15)8-5-9-25(19)21/h4,6-7,11-12,15,19H,5,8-10,13H2,1-3H3/t15-,19-,21-/m0/s1
• InChIKey: MHICYEXDFOTFJL-ZRCAFCQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(1,5-dimethylpyrazol-4-yl)-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(1,5-dimethyl-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): -0.7855843
• LogD (pH = 7.4): 0.9879087
• Log P: 1.8084482
• Molar Refractivity: 115.0972 cm^3
• Polarizability: 39.87986 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: 2.55
• LOG S: -3.33
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2