(3aS,6aR)-5-(2-aminoacetyl)-3-[3-(4-methoxyphenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 730167
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)C(=O)CN)CCCc1ccc(cc1)OC
• Canonical SMILES: NCC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O4/c1-23-13-6-4-12(5-7-13)3-2-8-20-14-10-19(16(21)9-18)11-15(14)24-17(20)22/h4-7,14-15H,2-3,8-11,18H2,1H3/t14-,15+/m0/s1
• InChIKey: WCVXDGKLZSHZIE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0535913
• LogD (pH = 7.4): -0.36949804
• Log P: 0.43427992
• Molar Refractivity: 87.3671 cm^3
• Polarizability: 34.47508 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.66
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6