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

• ChemBase ID: 341121
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1[nH]ccc1)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H21N3O5/c1-25-15-6-5-12(8-16(15)26-2)9-22-14-10-21(11-17(14)27-19(22)24)18(23)13-4-3-7-20-13/h3-8,14,17,20H,9-11H2,1-2H3/t14-,17+/m0/s1
• InChIKey: HVSGWZJRBQCKER-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3215683
• LogD (pH = 7.4): 1.3215681
• Log P: 1.3215684
• Molar Refractivity: 96.4214 cm^3
• Polarizability: 37.068493 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -2.69
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 5