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

• ChemBase ID: 419024
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)c1cc(c(cc1)OC)OCC)CCC3
• Canonical SMILES: CCOc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C23H32N2O3/c1-3-28-21-13-16(9-10-20(21)27-2)19-14-17-15-24(18-7-4-5-8-18)22(26)23(17)11-6-12-25(19)23/h9-10,13,17-19H,3-8,11-12,14-15H2,1-2H3/t17-,19-,23-/m0/s1
• InChIKey: DMWXJMPCKIOTSI-LTMIRXACSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44221258
• LogD (pH = 7.4): 2.216344
• Log P: 3.076907
• Molar Refractivity: 108.8915 cm^3
• Polarizability: 42.80366 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.53
• LOG S: -3.41
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2