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

• ChemBase ID: 628650
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)[C@@]23N([C@H](c4n[nH]c(c4)C(C)C)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C22H28N4O2/c1-14(2)16-12-17(24-23-16)19-11-15-13-25(18-7-4-5-8-20(18)28-3)21(27)22(15)9-6-10-26(19)22/h4-5,7-8,12,14-15,19H,6,9-11,13H2,1-3H3,(H,23,24)/t15-,19-,22-/m0/s1
• InChIKey: RGJZIHLDECBNPA-OHEPNIRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4572675
• LogD (pH = 7.4): 2.7020652
• Log P: 2.8059285
• Molar Refractivity: 108.4297 cm^3
• Polarizability: 41.801865 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -4.73
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2