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

• ChemBase ID: 855797
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1ncccc1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C16H23N3O4S/c1-2-3-10-24(21,22)18-11-14-15(12-18)23-16(20)19(14)9-7-13-6-4-5-8-17-13/h4-6,8,14-15H,2-3,7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: BYDFZBMLLQSMTG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8108218
• LogD (pH = 7.4): 0.854206
• Log P: 0.8547904
• Molar Refractivity: 87.8069 cm^3
• Polarizability: 35.51159 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -1.83
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 6