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

• ChemBase ID: 641218
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC2)Cc2ccccc2)CS(=O)(=O)C3)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-18(26-14(2)20-13)19(23)22-9-8-21(10-15-6-4-3-5-7-15)16-11-27(24,25)12-17(16)22/h3-7,16-17H,8-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: XLOYIUXLBYWTKJ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-benzyl-4-(dimethyl-1,3-oxazole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-benzyl-4-(dimethyl-1,3-oxazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-benzyl-4-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.31860903
• LogD (pH = 7.4): -0.26172632
• Log P: -0.2609507
• Molar Refractivity: 100.1538 cm^3
• Polarizability: 39.461315 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.64
• LOG S: -2.8
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3