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

• ChemBase ID: 359461
• Molecular Formular: C27H28N2O3
• Molecular Mass: 428.52282
• Monoisotopic Mass: 428.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(c3occc3)cccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccccc1c1ccco1
• InChI: InChI=1S/C27H28N2O3/c1-31-24-11-5-2-8-19(24)17-28-18-20-16-23(29-14-7-13-27(20,29)26(28)30)21-9-3-4-10-22(21)25-12-6-15-32-25/h2-6,8-12,15,20,23H,7,13-14,16-18H2,1H3/t20-,23-,27-/m0/s1
• InChIKey: HNSAMVXINCIPRV-XAXKJMDRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8563032
• LogD (pH = 7.4): 2.5251834
• Log P: 3.9550135
• Molar Refractivity: 123.4062 cm^3
• Polarizability: 49.235104 Å^3
• Polar Surface Area: 45.92 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: 4.56
• LOG S: -4.16
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 4