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

• ChemBase ID: 766328
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc2c(OCCO2)cc1)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21N3O4/c24-20-23(11-15-3-1-2-6-21-15)16-12-22(13-19(16)27-20)10-14-4-5-17-18(9-14)26-8-7-25-17/h1-6,9,16,19H,7-8,10-13H2/t16-,19+/m0/s1
• InChIKey: PKLVQGODPNFVOG-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.78531384
• LogD (pH = 7.4): 1.624179
• Log P: 1.657362
• Molar Refractivity: 96.8079 cm^3
• Polarizability: 38.20781 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.96
• LOG S: -0.96
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4