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

• ChemBase ID: 831299
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1cc(ncn1)OC)C2)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncnc(c1)OC
• InChI: InChI=1S/C20H24N4O4/c1-26-15-7-5-14(6-8-15)4-3-9-24-16-11-23(12-17(16)28-20(24)25)18-10-19(27-2)22-13-21-18/h5-8,10,13,16-17H,3-4,9,11-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CIHBIFGFWIJRQM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[3-(4-methoxyphenyl)propyl]-5-(6-methoxypyrimidin-4-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[3-(4-methoxyphenyl)propyl]-5-(6-methoxypyrimidin-4-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[3-(4-methoxyphenyl)propyl]-5-(6-methoxy-4-pyrimidinyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.044209
• LogD (pH = 7.4): 3.1291683
• Log P: 3.1303692
• Molar Refractivity: 103.9892 cm^3
• Polarizability: 39.521614 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.06
• LOG S: -3.5
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 5