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

• ChemBase ID: 401092
• Molecular Formular: C17H21ClN2O2
• Molecular Mass: 320.81384
• Monoisotopic Mass: 320.1291556
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CCC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C1CCC1
• InChI: InChI=1S/C17H21ClN2O2/c18-13-4-1-3-12(9-13)7-8-20-15-10-19(14-5-2-6-14)11-16(15)22-17(20)21/h1,3-4,9,14-16H,2,5-8,10-11H2/t15-,16+/m0/s1
• InChIKey: WVVBCTZUDGEKLI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.61
• LOG S: -3.06
• Polar Surface Area: 32.78 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45721138
• LogD (pH = 7.4): 2.20261
• Log P: 3.358796
• Molar Refractivity: 85.289 cm^3
• Polarizability: 33.700115 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4