(4aS,7aR)-1-(3-chloro-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 393831
• Molecular Formular: C14H18ClN3O5S
• Molecular Mass: 375.82782
• Monoisotopic Mass: 375.06556937
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(no3)Cl)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)Cl)C(C)C
• InChI: InChI=1S/C14H18ClN3O5S/c1-8(2)13(19)17-3-4-18(10-7-24(21,22)6-9(10)17)14(20)11-5-12(15)16-23-11/h5,8-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: PYFGCCNMUGMNMF-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-chloro-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-chloro-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3-chloro-5-isoxazolyl)carbonyl]-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5225668
• LogD (pH = 7.4): -0.5225664
• Log P: -0.5225664
• Molar Refractivity: 86.5803 cm^3
• Polarizability: 33.75495 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.57
• LOG S: -1.91
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 2