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

• ChemBase ID: 703316
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ncccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O4/c1-25-17-7-6-14(9-18(17)26-2)10-23-16-12-22(13-19(16)27-20(23)24)11-15-5-3-4-8-21-15/h3-9,16,19H,10-13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: ADDOBGSGSWVPGZ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-(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): 1.3903154
• LogD (pH = 7.4): 1.8194315
• Log P: 1.8288869
• Molar Refractivity: 98.7769 cm^3
• Polarizability: 38.929924 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.69
• LOG S: -1.28
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 4