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

• ChemBase ID: 482344
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ncc[nH]1)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C16H19N5O2/c22-16-21(8-4-12-3-1-2-5-17-12)13-9-20(10-14(13)23-16)11-15-18-6-7-19-15/h1-3,5-7,13-14H,4,8-11H2,(H,18,19)/t13-,14+/m0/s1
• InChIKey: NSVKLWRWTKTUMD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37811002
• LogD (pH = 7.4): 0.307451
• Log P: 0.33593857
• Molar Refractivity: 82.8317 cm^3
• Polarizability: 32.55961 Å^3
• Polar Surface Area: 74.35 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: 0.25
• LOG S: -1.96
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5