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

• ChemBase ID: 714549
• Molecular Formular: C20H24N4O5
• Molecular Mass: 400.42836
• Monoisotopic Mass: 400.17466989
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCc2ccc(cc2)OC)nc(cc(n1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C20H24N4O5/c1-26-14-6-4-13(5-7-14)8-9-24-15-11-23(12-16(15)29-20(24)25)19-21-17(27-2)10-18(22-19)28-3/h4-7,10,15-16H,8-9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: GGCNHLJTZLGIPF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.1820114
• LogD (pH = 7.4): 3.2065923
• Log P: 3.2069151
• Molar Refractivity: 105.7974 cm^3
• Polarizability: 40.238983 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.22
• LOG S: -3.66
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 4