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

• ChemBase ID: 330192
• Molecular Formular: C28H34N2O3
• Molecular Mass: 446.58116
• Monoisotopic Mass: 446.25694296
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1Cc2c(C1)cccc2)c1cc(c(cc1)OC)COCC)CCC3
• Canonical SMILES: CCOCc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H34N2O3/c1-3-33-18-22-13-21(9-10-26(22)32-2)25-16-23-17-29(27(31)28(23)11-6-12-30(25)28)24-14-19-7-4-5-8-20(19)15-24/h4-5,7-10,13,23-25H,3,6,11-12,14-18H2,1-2H3/t23-,25-,28-/m0/s1
• InChIKey: JUMWCKPVSPBNQJ-AGJHTDJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0830917
• LogD (pH = 7.4): 2.848859
• Log P: 3.868443
• Molar Refractivity: 129.9296 cm^3
• Polarizability: 50.56687 Å^3
• Polar Surface Area: 42.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -5.09
• Polar Surface Area: 42.01 Å^2