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

• ChemBase ID: 667543
• Molecular Formular: C21H30ClN3O2
• Molecular Mass: 391.9348
• Monoisotopic Mass: 391.2026549
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CCN(CC1)CCC)CCc1cc(Cl)ccc1
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C21H30ClN3O2/c1-2-9-23-10-7-18(8-11-23)24-14-19-20(15-24)27-21(26)25(19)12-6-16-4-3-5-17(22)13-16/h3-5,13,18-20H,2,6-12,14-15H2,1H3/t19-,20+/m0/s1
• InChIKey: AFBJDAVKLPFFLU-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(1-propylpiperidin-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-propylpiperidin-4-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(1-propyl-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): -1.577675
• LogD (pH = 7.4): 0.9012498
• Log P: 3.3547993
• Molar Refractivity: 108.2005 cm^3
• Polarizability: 42.58288 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -2.69
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4