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

• ChemBase ID: 553447
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(OC)cccc2)CCC3)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C27H31N3O2/c1-17-9-10-22-21(13-17)18(2)25(28-22)23-14-20-16-29(15-19-7-4-5-8-24(19)32-3)26(31)27(20)11-6-12-30(23)27/h4-5,7-10,13,20,23,28H,6,11-12,14-16H2,1-3H3/t20-,23-,27-/m0/s1
• InChIKey: KJQZYBKFXKAXSO-XAXKJMDRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.923338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2665583
• LogD (pH = 7.4): 2.971382
• Log P: 4.2931476
• Molar Refractivity: 126.9255 cm^3
• Polarizability: 50.160526 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: 4.52
• LOG S: -5.04
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3