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

• ChemBase ID: 547282
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccncc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-25-17-4-2-15(3-5-17)8-11-23-18-13-22(14-19(18)26-20(23)24)12-16-6-9-21-10-7-16/h2-7,9-10,18-19H,8,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: NWHZEHYGDGHAIX-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9957819
• LogD (pH = 7.4): 2.119591
• Log P: 2.1937475
• Molar Refractivity: 97.5909 cm^3
• Polarizability: 38.240322 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -1.68
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5