(5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[4-methoxy-3-(methoxymethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 836999
• Molecular Formular: C25H29ClN2O3
• Molecular Mass: 440.96236
• Monoisotopic Mass: 440.18667048
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OC)COC)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: COCc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H29ClN2O3/c1-30-16-19-12-18(7-8-23(19)31-2)22-13-20-15-27(14-17-5-3-6-21(26)11-17)24(29)25(20)9-4-10-28(22)25/h3,5-8,11-12,20,22H,4,9-10,13-16H2,1-2H3/t20-,22-,25-/m0/s1
• InChIKey: ZBMWBZXTMONHKT-XTJBDQBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[4-methoxy-3-(methoxymethyl)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[4-methoxy-3-(methoxymethyl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-[4-methoxy-3-(methoxymethyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.011464
• LogD (pH = 7.4): 2.7833319
• Log P: 3.7273629
• Molar Refractivity: 122.251 cm^3
• Polarizability: 47.630615 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.07
• LOG S: -4.08
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4