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

• ChemBase ID: 590267
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2ccc(cc2)OC)CCC3)c(n(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-19(12-23-24(15)2)20-11-17-14-25(13-16-5-7-18(28-3)8-6-16)21(27)22(17)9-4-10-26(20)22/h5-8,12,17,20H,4,9-11,13-14H2,1-3H3/t17-,20-,22-/m0/s1
• InChIKey: FGBIZNDTFGPMLO-XJABCFGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9396359
• LogD (pH = 7.4): 0.82233095
• Log P: 1.8749629
• Molar Refractivity: 119.9322 cm^3
• Polarizability: 41.729656 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: 1.92
• LOG S: -2.76
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3