(4aR,7aS)-N,N-dimethyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 496412
• Molecular Formular: C13H19N5O4S2
• Molecular Mass: 373.45106
• Monoisotopic Mass: 373.08784611
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nns3)C)CCN([C@@H]2C1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1snnc1C)N(C)C
• InChI: InChI=1S/C13H19N5O4S2/c1-8-11(23-15-14-8)12(19)17-4-5-18(13(20)16(2)3)10-7-24(21,22)6-9(10)17/h9-10H,4-7H2,1-3H3/t9-,10+/m0/s1
• InChIKey: HCQGIEDLKZIYPN-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N,N-dimethyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-N,N-dimethyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-N,N-dimethyl-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.9085034
• LogD (pH = 7.4): -1.908503
• Log P: -1.908503
• Molar Refractivity: 87.337 cm^3
• Polarizability: 33.801167 Å^3
• Polar Surface Area: 103.78 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 6
• H Donor: 0
• Log P: -1.42
• LOG S: -2.02
• Polar Surface Area: 103.78 Å^2