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

• ChemBase ID: 694994
• Molecular Formular: C18H23ClN2O2S2
• Molecular Mass: 398.97042
• Monoisotopic Mass: 398.08894767
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CSCCSC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C1CSCCSC1
• InChI: InChI=1S/C18H23ClN2O2S2/c19-14-3-1-2-13(8-14)4-5-21-16-9-20(10-17(16)23-18(21)22)15-11-24-6-7-25-12-15/h1-3,8,15-17H,4-7,9-12H2/t16-,17+/m0/s1
• InChIKey: MTHXGIROOIJOTJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6338093
• LogD (pH = 7.4): 2.4014397
• Log P: 3.4022722
• Molar Refractivity: 105.8362 cm^3
• Polarizability: 41.66937 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -3.94
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4