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

• ChemBase ID: 646228
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1oc2c(c1)cccc2)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-21-24(10-8-16-6-3-4-9-22-16)18-13-23(14-20(18)27-21)12-17-11-15-5-1-2-7-19(15)26-17/h1-7,9,11,18,20H,8,10,12-14H2/t18-,20+/m0/s1
• InChIKey: GYDXQIRHPZBJLK-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9054763
• LogD (pH = 7.4): 2.3106513
• Log P: 2.4603667
• Molar Refractivity: 99.2685 cm^3
• Polarizability: 40.097984 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -2.69
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5