(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-(1H-pyrrole-2-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 553970
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1[nH]ccc1)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H21N3O4/c1-25-14-6-4-13(5-7-14)8-10-22-16-11-21(12-17(16)26-19(22)24)18(23)15-3-2-9-20-15/h2-7,9,16-17,20H,8,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: AGTPKZQKXVSVFC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-(1H-pyrrole-2-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-(1H-pyrrole-2-carbonyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[2-(4-methoxyphenyl)ethyl]-5-(1H-pyrrol-2-ylcarbonyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7679007
• LogD (pH = 7.4): 1.7679006
• Log P: 1.7679008
• Molar Refractivity: 94.7132 cm^3
• Polarizability: 36.358364 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -2.99
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5