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

• ChemBase ID: 681760
• Molecular Formular: C20H28N2O3S2
• Molecular Mass: 408.57792
• Monoisotopic Mass: 408.15413477
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)C1CSCCSC1)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)C1CSCCSC1
• InChI: InChI=1S/C20H28N2O3S2/c1-24-17-6-4-15(5-7-17)3-2-8-22-18-11-21(12-19(18)25-20(22)23)16-13-26-9-10-27-14-16/h4-7,16,18-19H,2-3,8-14H2,1H3/t18-,19+/m0/s1
• InChIKey: GFDUJCOGNZLZNY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32660976
• LogD (pH = 7.4): 2.0952203
• Log P: 3.085125
• Molar Refractivity: 112.0956 cm^3
• Polarizability: 44.15436 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -2.68
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5