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

• ChemBase ID: 854279
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1nc(nc(c1)C)N)C2)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H25N5O3/c1-13-10-18(23-19(21)22-13)24-11-16-17(12-24)28-20(26)25(16)9-3-4-14-5-7-15(27-2)8-6-14/h5-8,10,16-17H,3-4,9,11-12H2,1-2H3,(H2,21,22,23)/t16-,17+/m0/s1
• InChIKey: VAQUBPLMBAXUDW-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.947033
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.80285335
• LogD (pH = 7.4): 1.8296824
• Log P: 2.674813
• Molar Refractivity: 106.4504 cm^3
• Polarizability: 39.8935 Å^3
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.46
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 5