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

• ChemBase ID: 590818
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: N1(C(=O)[C@@]23N([C@@H](C[C@H]2C1)c1ccc(C(=O)OC)cc1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1OC
• InChI: InChI=1S/C24H26N2O4/c1-29-21-7-4-3-6-19(21)25-15-18-14-20(26-13-5-12-24(18,26)23(25)28)16-8-10-17(11-9-16)22(27)30-2/h3-4,6-11,18,20H,5,12-15H2,1-2H3/t18-,20-,24-/m0/s1
• InChIKey: UXSMXKXIOXOCBR-WXVUKLJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7225091
• LogD (pH = 7.4): 2.4860604
• Log P: 3.1845038
• Molar Refractivity: 113.0694 cm^3
• Polarizability: 43.968166 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.19
• LOG S: -4.09
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3