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

• ChemBase ID: 794719
• Molecular Formular: C22H23ClN2O2
• Molecular Mass: 382.88322
• Monoisotopic Mass: 382.14480567
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1occc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)/C=C/c1ccco1
• InChI: InChI=1S/C22H23ClN2O2/c23-18-5-1-4-16(12-18)14-24-15-17-13-19(7-8-20-6-2-11-27-20)25-10-3-9-22(17,25)21(24)26/h1-2,4-8,11-12,17,19H,3,9-10,13-15H2/b8-7+/t17-,19+,22-/m0/s1
• InChIKey: JECNMWFWLWJSJH-IBKUUBJBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3631748
• LogD (pH = 7.4): 3.102733
• Log P: 3.6794198
• Molar Refractivity: 106.9302 cm^3
• Polarizability: 41.129 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.09
• LOG S: -4.23
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4