(3aS,6aR)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 434120
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H]2N(C(=O)O[C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H15N5O3S/c23-15(12-8-20-5-6-26-16(20)19-12)21-9-13-14(10-21)25-17(24)22(13)7-11-3-1-2-4-18-11/h1-6,8,13-14H,7,9-10H2/t13-,14+/m0/s1
• InChIKey: DHHDPGNGIUVJOZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-(pyridin-2-ylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68907017
• LogD (pH = 7.4): 0.7064538
• Log P: 0.7066803
• Molar Refractivity: 103.262 cm^3
• Polarizability: 35.13414 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.46
• LOG S: -0.99
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3