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

• ChemBase ID: 400227
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1cc(ncn1)OC)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN4O3/c1-25-17-8-16(20-11-21-17)22-9-14-15(10-22)26-18(24)23(14)6-5-12-3-2-4-13(19)7-12/h2-4,7-8,11,14-15H,5-6,9-10H2,1H3/t14-,15+/m0/s1
• InChIKey: HAOPDAOJNNQQKH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3613563
• LogD (pH = 7.4): 3.4463155
• Log P: 3.4475164
• Molar Refractivity: 97.7298 cm^3
• Polarizability: 37.057644 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.48
• LOG S: -4.59
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4