(3aS,6aR)-N-butyl-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 830453
• Molecular Formular: C19H27N3O5
• Molecular Mass: 377.43478
• Monoisotopic Mass: 377.19507098
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCCCC)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCNC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H27N3O5/c1-4-5-8-20-18(23)21-11-14-17(12-21)27-19(24)22(14)10-13-6-7-15(25-2)16(9-13)26-3/h6-7,9,14,17H,4-5,8,10-12H2,1-3H3,(H,20,23)/t14-,17+/m0/s1
• InChIKey: RQMKXKXUVOFLQM-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-N-butyl-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-N-butyl-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-N-butyl-3-(3,4-dimethoxybenzyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6815381
• LogD (pH = 7.4): 1.6815382
• Log P: 1.6815382
• Molar Refractivity: 98.5616 cm^3
• Polarizability: 38.471962 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.52
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3