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

• ChemBase ID: 412349
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CCCC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C1CCCC1
• InChI: InChI=1S/C18H23ClN2O2/c19-14-5-3-4-13(10-14)8-9-21-16-11-20(15-6-1-2-7-15)12-17(16)23-18(21)22/h3-5,10,15-17H,1-2,6-9,11-12H2/t16-,17+/m0/s1
• InChIKey: RJZYAMINQFBKJI-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6053512
• LogD (pH = 7.4): 2.201444
• Log P: 3.8033645
• Molar Refractivity: 89.89 cm^3
• Polarizability: 35.537655 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: 4.17
• LOG S: -3.39
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4