(3aS,6aR)-N-tert-butyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 641281
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC(C)(C)C)C2)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H24N4O3/c1-17(2,3)19-15(22)20-10-13-14(11-20)24-16(23)21(13)9-7-12-6-4-5-8-18-12/h4-6,8,13-14H,7,9-11H2,1-3H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: IMVSGNWNRMQLKG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-N-tert-butyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-N-tert-butyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-N-(tert-butyl)-2-oxo-3-[2-(2-pyridinyl)ethyl]hexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7351675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7837848
• LogD (pH = 7.4): 0.8271691
• Log P: 0.82775354
• Molar Refractivity: 87.5875 cm^3
• Polarizability: 34.35518 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -4.1
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4