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

• ChemBase ID: 847488
• 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)cn(c2c1cccc2)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C26H29N3O2/c1-27-17-22(21-6-3-4-7-23(21)27)24-14-19-16-28(15-18-8-10-20(31-2)11-9-18)25(30)26(19)12-5-13-29(24)26/h3-4,6-11,17,19,24H,5,12-16H2,1-2H3/t19-,24-,26-/m0/s1
• InChIKey: JFYKWRRYEGRKCY-YLORPAJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23898792
• LogD (pH = 7.4): 1.6564933
• Log P: 3.5699794
• Molar Refractivity: 121.8623 cm^3
• Polarizability: 48.391804 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.04
• LOG S: -4.25
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 3