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

• ChemBase ID: 765619
• Molecular Formular: C17H22ClN3O4S
• Molecular Mass: 399.89228
• Monoisotopic Mass: 399.10195488
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1cc(Cl)ccc1)N1CCCC1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H22ClN3O4S/c18-14-5-3-4-13(10-14)6-9-21-15-11-20(12-16(15)25-17(21)22)26(23,24)19-7-1-2-8-19/h3-5,10,15-16H,1-2,6-9,11-12H2/t15-,16+/m0/s1
• InChIKey: KEOMYAZKQBTWRU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5676903
• LogD (pH = 7.4): 1.5676911
• Log P: 1.5676911
• Molar Refractivity: 97.4581 cm^3
• Polarizability: 39.106663 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: 2.88
• LOG S: -3.81
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3