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

• ChemBase ID: 345736
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)C(=O)CNC)CCCc1ccc(cc1)OC
• Canonical SMILES: CNCC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C18H25N3O4/c1-19-10-17(22)20-11-15-16(12-20)25-18(23)21(15)9-3-4-13-5-7-14(24-2)8-6-13/h5-8,15-16,19H,3-4,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CPKKJURRYOCKDJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1089964
• LogD (pH = 7.4): -0.55748075
• Log P: 0.86686033
• Molar Refractivity: 92.1417 cm^3
• Polarizability: 36.30962 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.97
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7