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

• ChemBase ID: 863471
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCc2ncccc2)c(nc(s1)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H20N4O3S/c1-11-16(26-12(2)20-11)17(23)21-9-14-15(10-21)25-18(24)22(14)8-6-13-5-3-4-7-19-13/h3-5,7,14-15H,6,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: RUYIJEVSMCQKLO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(2-pyridin-2-ylethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7394473
• LogD (pH = 7.4): 0.7829194
• Log P: 0.7835049
• Molar Refractivity: 94.9037 cm^3
• Polarizability: 36.597157 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.36
• LOG S: -1.62
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4