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

• ChemBase ID: 343297
• Molecular Formular: C17H17ClN4O3
• Molecular Mass: 360.79488
• Monoisotopic Mass: 360.0989181
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1n[nH]cc1)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C17H17ClN4O3/c18-12-3-1-2-11(8-12)5-7-22-14-9-21(10-15(14)25-17(22)24)16(23)13-4-6-19-20-13/h1-4,6,8,14-15H,5,7,9-10H2,(H,19,20)/t14-,15+/m0/s1
• InChIKey: BSBZPJLUEOGZTB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.303062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.219757
• LogD (pH = 7.4): 2.2192273
• Log P: 2.219766
• Molar Refractivity: 91.7339 cm^3
• Polarizability: 34.874386 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -3.38
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4