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

• ChemBase ID: 519634
• Molecular Formular: C20H19ClN2O4
• Molecular Mass: 386.82886
• Monoisotopic Mass: 386.10333478
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1cc(O)ccc1)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C20H19ClN2O4/c21-15-5-1-3-13(9-15)7-8-23-17-11-22(12-18(17)27-20(23)26)19(25)14-4-2-6-16(24)10-14/h1-6,9-10,17-18,24H,7-8,11-12H2/t17-,18+/m0/s1
• InChIKey: LRZNNZHJITUQNJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2259586
• LogD (pH = 7.4): 3.209981
• Log P: 3.2261662
• Molar Refractivity: 100.3994 cm^3
• Polarizability: 38.61261 Å^3
• Polar Surface Area: 70.08 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: 2.03
• LOG S: -3.17
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4