(4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 791998
• Molecular Formular: C18H21N3O5S
• Molecular Mass: 391.44144
• Monoisotopic Mass: 391.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c[nH]c(=O)cc3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H21N3O5S/c1-12-2-4-14(26-12)9-20-6-7-21(16-11-27(24,25)10-15(16)20)18(23)13-3-5-17(22)19-8-13/h2-5,8,15-16H,6-7,9-11H2,1H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: PDPMJUDYPAVWMJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-4-(6-oxo-1H-pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-{[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -1.0
• LOG S: -2.51
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -1.3616295
• LogD (pH = 7.4): -1.2975185
• Log P: -1.2963831
• Molar Refractivity: 98.8056 cm^3
• Polarizability: 38.447556 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.587047
• H Acceptors: 5
• H Donor: 1