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

• ChemBase ID: 421814
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nccs1)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nccs1
• InChI: InChI=1S/C19H23N3O3S/c1-24-15-6-4-14(5-7-15)3-2-9-22-16-11-21(12-17(16)25-19(22)23)13-18-20-8-10-26-18/h4-8,10,16-17H,2-3,9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: BCJPEGOPETUDPG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3041856
• LogD (pH = 7.4): 2.582934
• Log P: 2.5879478
• Molar Refractivity: 98.8842 cm^3
• Polarizability: 38.784023 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -0.22
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6