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

• ChemBase ID: 848394
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cnccc1)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-26-18-8-6-16(7-9-18)5-3-11-24-19-14-23(15-20(19)27-21(24)25)13-17-4-2-10-22-12-17/h2,4,6-10,12,19-20H,3,5,11,13-15H2,1H3/t19-,20+/m0/s1
• InChIKey: ROUBXSNSDBOULG-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5608369
• LogD (pH = 7.4): 2.582054
• Log P: 2.6383162
• Molar Refractivity: 102.1919 cm^3
• Polarizability: 40.081116 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: 2.72
• LOG S: -1.26
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6