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

• ChemBase ID: 693978
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1cnccc1)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H21N3O4/c1-26-16-6-4-14(5-7-16)8-10-23-17-12-22(13-18(17)27-20(23)25)19(24)15-3-2-9-21-11-15/h2-7,9,11,17-18H,8,10,12-13H2,1H3/t17-,18+/m0/s1
• InChIKey: LPJGBDUTSDTBBQ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5454147
• LogD (pH = 7.4): 1.5502807
• Log P: 1.5503432
• Molar Refractivity: 97.92 cm^3
• Polarizability: 37.742584 Å^3
• Polar Surface Area: 71.97 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: 0.54
• LOG S: -2.34
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5