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

• ChemBase ID: 637511
• Molecular Formular: C17H21ClN2O3
• Molecular Mass: 336.81324
• Monoisotopic Mass: 336.12407022
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)C(C)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)C(C)C
• InChI: InChI=1S/C17H21ClN2O3/c1-11(2)16(21)19-9-14-15(10-19)23-17(22)20(14)7-6-12-4-3-5-13(18)8-12/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SPAPOVXIFXZJRF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.919079
• LogD (pH = 7.4): 2.919079
• Log P: 2.919079
• Molar Refractivity: 86.9494 cm^3
• Polarizability: 34.14498 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.29
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4