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

• ChemBase ID: 580380
• 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)Cc2c(OC)cccc2)CCC3)cn(c2c1cccc2)C
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C26H29N3O2/c1-27-17-21(20-9-4-5-10-22(20)27)23-14-19-16-28(15-18-8-3-6-11-24(18)31-2)25(30)26(19)12-7-13-29(23)26/h3-6,8-11,17,19,23H,7,12-16H2,1-2H3/t19-,23-,26-/m0/s1
• InChIKey: TWHBPJYXNAHKQS-CZZAQMAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(2-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-[(2-methoxyphenyl)methyl]-5-(1-methylindol-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2-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): 0.27536672
• LogD (pH = 7.4): 1.756302
• Log P: 3.5699794
• Molar Refractivity: 121.8623 cm^3
• Polarizability: 48.392056 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: -4.4
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 3