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

• ChemBase ID: 527993
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2ccc(cc2)OC)CCC3)[nH]c2c(c1C)cccc2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C26H29N3O2/c1-17-21-6-3-4-7-22(21)27-24(17)23-14-19-16-28(15-18-8-10-20(31-2)11-9-18)25(30)26(19)12-5-13-29(23)26/h3-4,6-11,19,23,27H,5,12-16H2,1-2H3/t19-,23-,26-/m0/s1
• InChIKey: UZHGRRNLFOZMGU-CZZAQMAHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.692604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7011194
• LogD (pH = 7.4): 2.3811789
• Log P: 3.779726
• Molar Refractivity: 121.8843 cm^3
• Polarizability: 48.39543 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -4.33
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3