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

• ChemBase ID: 832011
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: C1(=O)[C@@]23N([C@H](c4c(n[nH]c4)c4ccccc4)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H26N4O2/c1-31-20-10-5-9-19(14-20)28-16-18-13-22(29-12-6-11-25(18,29)24(28)30)21-15-26-27-23(21)17-7-3-2-4-8-17/h2-5,7-10,14-15,18,22H,6,11-13,16H2,1H3,(H,26,27)/t18-,22-,25-/m0/s1
• InChIKey: WPIOCBWVPXZCRM-PZGSVQSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.441328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6011572
• LogD (pH = 7.4): 2.3427463
• Log P: 3.5182865
• Molar Refractivity: 119.4957 cm^3
• Polarizability: 47.318863 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: 4.12
• LOG S: -4.39
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3