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

• ChemBase ID: 367393
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CCN(CC1)CC)CCc1cc(Cl)ccc1
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-2-22-9-7-17(8-10-22)23-13-18-19(14-23)26-20(25)24(18)11-6-15-4-3-5-16(21)12-15/h3-5,12,17-19H,2,6-11,13-14H2,1H3/t18-,19+/m0/s1
• InChIKey: KYZDFLUAHFOMJD-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9787524
• LogD (pH = 7.4): 0.6162761
• Log P: 2.8322768
• Molar Refractivity: 103.6765 cm^3
• Polarizability: 40.74342 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -2.24
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4