(3aS,6aR)-5-(4-methyl-1,3-thiazole-5-carbonyl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 451846
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: N1(C(=O)c2c(ncs2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C(c1scnc1C)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C17H24N4O4S/c1-12-15(26-11-18-12)16(22)20-9-13-14(10-20)25-17(23)21(13)4-2-3-19-5-7-24-8-6-19/h11,13-14H,2-10H2,1H3/t13-,14+/m0/s1
• InChIKey: JLQHZCCKLFLKPL-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5292523
• LogD (pH = 7.4): -0.38373974
• Log P: -0.30474132
• Molar Refractivity: 95.7891 cm^3
• Polarizability: 36.89191 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.75
• LOG S: -1.79
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5