(4aR,7aS)-1-ethyl-4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 578337
• Molecular Formular: C17H22N6O3S
• Molecular Mass: 390.45998
• Monoisotopic Mass: 390.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(c4nn(nn4)C)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H22N6O3S/c1-3-22-8-9-23(15-11-27(25,26)10-14(15)22)17(24)13-6-4-12(5-7-13)16-18-20-21(2)19-16/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: NOQKCQHMTVWCGA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-ethyl-4-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.3231542
• LogD (pH = 7.4): 0.44603512
• Log P: 0.44784987
• Molar Refractivity: 123.2489 cm^3
• Polarizability: 39.292576 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.15
• LOG S: -3.23
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3