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

• ChemBase ID: 549394
• Molecular Formular: C25H26N2O2
• Molecular Mass: 386.48614
• Monoisotopic Mass: 386.19942808
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#C)cc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C#C
• InChI: InChI=1S/C25H26N2O2/c1-3-18-5-9-20(10-6-18)23-15-21-17-26(16-19-7-11-22(29-2)12-8-19)24(28)25(21)13-4-14-27(23)25/h1,5-12,21,23H,4,13-17H2,2H3/t21-,23-,25-/m0/s1
• InChIKey: HDNLQJHQUJUFNO-RSEQLOHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3440523
• LogD (pH = 7.4): 2.0363703
• Log P: 3.3983767
• Molar Refractivity: 111.0514 cm^3
• Polarizability: 43.983776 Å^3
• Polar Surface Area: 32.78 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: 3.85
• LOG S: -3.92
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4