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

• ChemBase ID: 704600
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1nc(cc(n1)C)C)C2)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-14-11-15(2)23-20(22-14)24-12-18-19(13-24)28-21(26)25(18)10-4-5-16-6-8-17(27-3)9-7-16/h6-9,11,18-19H,4-5,10,12-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: PLONXFZAMITYQJ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9347167
• LogD (pH = 7.4): 3.039139
• Log P: 3.0406516
• Molar Refractivity: 106.028 cm^3
• Polarizability: 40.5075 Å^3
• Polar Surface Area: 67.79 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: 3.11
• LOG S: -4.13
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5