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

• ChemBase ID: 463666
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)[C@@]23N([C@@H](C[C@H]2C1)c1occc1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccco1
• InChI: InChI=1S/C20H22N2O3/c1-24-17-7-3-2-6-15(17)21-13-14-12-16(18-8-4-11-25-18)22-10-5-9-20(14,22)19(21)23/h2-4,6-8,11,14,16H,5,9-10,12-13H2,1H3/t14-,16-,20-/m0/s1
• InChIKey: PFHYHNMNKSHJTL-UVFQYZLESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10150882
• LogD (pH = 7.4): 1.6434212
• Log P: 2.2412734
• Molar Refractivity: 93.435 cm^3
• Polarizability: 36.41552 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -3.02
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 2