2-[(3aS,6aR)-3-[3-(4-methoxyphenyl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid

• ChemBase ID: 396307
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)CC(=O)O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)CC(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-23-13-6-4-12(5-7-13)3-2-8-19-14-9-18(11-16(20)21)10-15(14)24-17(19)22/h4-7,14-15H,2-3,8-11H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: WRPFRRDWWAAIPX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aR)-3-[3-(4-methoxyphenyl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid
• IUPAC Traditional name: [(3aS,6aR)-3-[3-(4-methoxyphenyl)propyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]acetic acid
• Synonyms: {(3aS*,6aR*)-3-[3-(4-methoxyphenyl)propyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.37142
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0749706
• LogD (pH = 7.4): -1.2271353
• Log P: -1.0733168
• Molar Refractivity: 85.8208 cm^3
• Polarizability: 33.802414 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -5.67
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7