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

• ChemBase ID: 599582
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)Cc2ncccc2)c(nc(s1)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H18N4O3S/c1-10-15(25-11(2)19-10)16(22)20-8-13-14(9-20)24-17(23)21(13)7-12-5-3-4-6-18-12/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CAJADCKRIYHOCV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-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): 0.52882457
• LogD (pH = 7.4): 0.54626495
• Log P: 0.54649216
• Molar Refractivity: 90.2043 cm^3
• Polarizability: 34.768143 Å^3
• Polar Surface Area: 75.63 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: -0.67
• LOG S: -1.25
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3