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

• ChemBase ID: 698362
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nc([nH]c1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H24N4O4/c1-12-20-7-14(21-12)9-22-10-15-18(11-22)27-19(24)23(15)8-13-4-5-16(25-2)17(6-13)26-3/h4-7,15,18H,8-11H2,1-3H3,(H,20,21)/t15-,18+/m0/s1
• InChIKey: GTVACLKBZWGCTB-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12512392
• LogD (pH = 7.4): 0.945049
• Log P: 1.051154
• Molar Refractivity: 98.3293 cm^3
• Polarizability: 38.430565 Å^3
• Polar Surface Area: 79.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -2.52
• Polar Surface Area: 79.92 Å^2
• Rotatable Bonds: 6