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

• ChemBase ID: 401656
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(n[nH]c1)c1ccccc1)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H28N4O2/c1-32-21-10-5-7-18(13-21)16-29-17-20-14-23(30-12-6-11-26(20,30)25(29)31)22-15-27-28-24(22)19-8-3-2-4-9-19/h2-5,7-10,13,15,20,23H,6,11-12,14,16-17H2,1H3,(H,27,28)/t20-,23-,26-/m0/s1
• InChIKey: AABBMRBRESJSAK-CHZKFRDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -4.14
• Polar Surface Area: 61.46 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.441329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5137431
• LogD (pH = 7.4): 2.1978042
• Log P: 3.5848012
• Molar Refractivity: 124.3307 cm^3
• Polarizability: 49.17344 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5