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

• ChemBase ID: 662927
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C1CCCC1
• InChI: InChI=1S/C19H26N2O4/c1-23-16-8-7-13(9-17(16)24-2)10-21-15-11-20(14-5-3-4-6-14)12-18(15)25-19(21)22/h7-9,14-15,18H,3-6,10-12H2,1-2H3/t15-,18+/m0/s1
• InChIKey: AZUFUPAZZAWIGG-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-cyclopentyl-3-(3,4-dimethoxybenzyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.55571324
• LogD (pH = 7.4): 1.0789484
• Log P: 2.5953162
• Molar Refractivity: 93.2566 cm^3
• Polarizability: 36.874653 Å^3
• Polar Surface Area: 51.24 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: 2.73
• LOG S: -1.62
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3