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

• ChemBase ID: 487197
• Molecular Formular: C28H32N2O3
• Molecular Mass: 444.56528
• Monoisotopic Mass: 444.24129289
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#CC(O)(C)C)cc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H32N2O3/c1-27(2,32)15-13-20-9-11-21(12-10-20)24-17-23-19-29(18-22-7-4-5-8-25(22)33-3)26(31)28(23)14-6-16-30(24)28/h4-5,7-12,23-24,32H,6,14,16-19H2,1-3H3/t23-,24-,28-/m0/s1
• InChIKey: KEYUFVMRNRLEOM-QONNDPFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -5.67

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.715968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68944067
• LogD (pH = 7.4): 2.4181833
• Log P: 3.6511874
• Molar Refractivity: 127.3839 cm^3
• Polarizability: 50.120903 Å^3
• Polar Surface Area: 53.01 Å^2