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

• ChemBase ID: 773995
• Molecular Formular: C17H22N6O3S
• Molecular Mass: 390.45998
• Monoisotopic Mass: 390.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c4nnn[nH]4)cccc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H22N6O3S/c1-2-7-22-8-9-23(15-11-27(25,26)10-14(15)22)17(24)13-6-4-3-5-12(13)16-18-20-21-19-16/h3-6,14-15H,2,7-11H2,1H3,(H,18,19,20,21)/t14-,15+/m1/s1
• InChIKey: HIMVYSHCZJQAON-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.0996637
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3660367
• LogD (pH = 7.4): -1.5474995
• Log P: -1.321643
• Molar Refractivity: 112.5569 cm^3
• Polarizability: 39.378716 Å^3
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.36
• LOG S: -3.05
• Polar Surface Area: 112.15 Å^2
• Rotatable Bonds: 4