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

• ChemBase ID: 592312
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CC=C(C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)CC=C(C)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)7-8-20-11-15-18(12-20)25-19(22)21(15)10-14-5-6-16(23-3)17(9-14)24-4/h5-7,9,15,18H,8,10-12H2,1-4H3/t15-,18+/m0/s1
• InChIKey: IKBIPFNXYLWFPB-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0545244
• LogD (pH = 7.4): 2.4447017
• Log P: 2.6018603
• Molar Refractivity: 95.9616 cm^3
• Polarizability: 37.35351 Å^3
• Polar Surface Area: 51.24 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: 3.26
• LOG S: -3.5
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6