(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-N,N-dimethyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

• ChemBase ID: 583722
• Molecular Formular: C15H20ClN3O4S
• Molecular Mass: 373.855
• Monoisotopic Mass: 373.08630482
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1cc(Cl)ccc1)N(C)C
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H20ClN3O4S/c1-17(2)24(21,22)18-9-13-14(10-18)23-15(20)19(13)7-6-11-4-3-5-12(16)8-11/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: NYLWRHGAHPPASW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-N,N-dimethyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• IUPAC Traditional name: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-N,N-dimethyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• Synonyms: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-N,N-dimethyl-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1618923
• LogD (pH = 7.4): 1.1618936
• Log P: 1.1618936
• Molar Refractivity: 89.9171 cm^3
• Polarizability: 36.16329 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.37
• LOG S: -3.28
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3