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

• ChemBase ID: 834900
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CC(=O)O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)CC(=O)O
• InChI: InChI=1S/C16H20N2O5/c1-22-12-4-2-11(3-5-12)6-7-18-13-8-17(10-15(19)20)9-14(13)23-16(18)21/h2-5,13-14H,6-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: JPGVZQIMFLFNFP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2313881
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5349177
• LogD (pH = 7.4): -1.676678
• Log P: -1.5332946
• Molar Refractivity: 81.2198 cm^3
• Polarizability: 31.97196 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -5.19
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6