(4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 523501
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnccc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)c1cccnn1
• InChI: InChI=1S/C17H19N5O3S/c23-17(14-4-2-6-19-20-14)22-8-7-21(10-13-3-1-5-18-9-13)15-11-26(24,25)12-16(15)22/h1-6,9,15-16H,7-8,10-12H2/t15-,16+/m1/s1
• InChIKey: KRZOTOWNEROLIP-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3-pyridazinylcarbonyl)-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.4347823
• LogD (pH = 7.4): -1.4069098
• Log P: -1.4065425
• Molar Refractivity: 95.7122 cm^3
• Polarizability: 37.276123 Å^3
• Polar Surface Area: 96.36 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: -2.23
• LOG S: -0.03
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3