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

• ChemBase ID: 472657
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1[nH]ccc1)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H18ClN3O3/c19-13-4-1-3-12(9-13)6-8-22-15-10-21(11-16(15)25-18(22)24)17(23)14-5-2-7-20-14/h1-5,7,9,15-16,20H,6,8,10-11H2/t15-,16+/m0/s1
• InChIKey: FTKWROXGADFRSD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5296166
• LogD (pH = 7.4): 2.5296166
• Log P: 2.5296168
• Molar Refractivity: 93.0548 cm^3
• Polarizability: 35.726334 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -2.29
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4