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

• ChemBase ID: 313815
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(O)ccc1)C)CCC2
• Canonical SMILES: Oc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C16H20N2O2/c1-17-10-12-9-14(11-4-2-5-13(19)8-11)18-7-3-6-16(12,18)15(17)20/h2,4-5,8,12,14,19H,3,6-7,9-10H2,1H3/t12-,14-,16-/m0/s1
• InChIKey: POJRGCZPLWOWKA-NOLJZWGESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.474305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4914353
• LogD (pH = 7.4): 0.25553024
• Log P: 1.1085063
• Molar Refractivity: 76.7842 cm^3
• Polarizability: 29.891972 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -1.37
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1