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

• ChemBase ID: 771208
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Cc1nc(sc1)C)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-20-14(11-27-12)7-18(23)21-9-15-17(10-21)26-19(24)22(15)8-13-5-3-4-6-16(13)25-2/h3-6,11,15,17H,7-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: HCAWQWLHRWJRKB-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6258702
• LogD (pH = 7.4): 1.6272105
• Log P: 1.6272275
• Molar Refractivity: 98.6504 cm^3
• Polarizability: 38.437305 Å^3
• Polar Surface Area: 71.97 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: 1.81
• LOG S: -3.57
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5