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

• ChemBase ID: 824598
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1cc(ncn1)OC)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ncnc(c1)N1C[C@H]2[C@@H](C1)OC(=O)N2Cc1ccccc1OC
• InChI: InChI=1S/C18H20N4O4/c1-24-14-6-4-3-5-12(14)8-22-13-9-21(10-15(13)26-18(22)23)16-7-17(25-2)20-11-19-16/h3-7,11,13,15H,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ZHMQHKMMISFDQB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(6-methoxypyrimidin-4-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(6-methoxypyrimidin-4-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-(2-methoxybenzyl)-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): 2.3109796
• LogD (pH = 7.4): 2.3959384
• Log P: 2.3971393
• Molar Refractivity: 94.6332 cm^3
• Polarizability: 35.85387 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.32
• LOG S: -3.09
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 3