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

• ChemBase ID: 553995
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c2c(cncc2)ccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H25N3O3/c1-29-20-7-5-17(6-8-20)10-12-27-22-15-26(16-23(22)30-24(27)28)14-19-4-2-3-18-13-25-11-9-21(18)19/h2-9,11,13,22-23H,10,12,14-16H2,1H3/t22-,23+/m0/s1
• InChIKey: CGSNQLGTCLSWKO-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2397546
• LogD (pH = 7.4): 2.8716638
• Log P: 3.1832242
• Molar Refractivity: 114.0411 cm^3
• Polarizability: 45.756954 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.51
• LOG S: -2.77
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5