(4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 723587
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc(ccc3=O)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C17H24N4O4S/c1-12-2-5-16(22)21(18-12)9-17(23)20-7-6-19(8-13-3-4-13)14-10-26(24,25)11-15(14)20/h2,5,13-15H,3-4,6-11H2,1H3/t14-,15+/m1/s1
• InChIKey: OTPQAXOUKNJVGT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-{2-[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: -1.21
• LOG S: -2.25
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -1.9324355
• LogD (pH = 7.4): -1.5549809
• Log P: -1.547241
• Molar Refractivity: 95.9686 cm^3
• Polarizability: 37.8243 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.542703
• H Acceptors: 6
• H Donor: 0