(3aS,6aR)-5-[(2-ethylphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 561003
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c(CC)cccc1)CCCN1CCOCC1
• Canonical SMILES: CCc1ccccc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-17-6-3-4-7-18(17)14-23-15-19-20(16-23)27-21(25)24(19)9-5-8-22-10-12-26-13-11-22/h3-4,6-7,19-20H,2,5,8-16H2,1H3/t19-,20+/m0/s1
• InChIKey: PUUFEOZLEBPLNS-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-[(2-ethylphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-[(2-ethylphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(2-ethylbenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7899046
• LogD (pH = 7.4): 1.9702961
• Log P: 2.3740506
• Molar Refractivity: 105.5182 cm^3
• Polarizability: 41.331604 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -2.87
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7