(4aR,7aS)-N,N-dimethyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 470612
• Molecular Formular: C15H24N6O4S
• Molecular Mass: 384.45386
• Monoisotopic Mass: 384.15797428
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H24N6O4S/c1-10-16-13(18-17-10)4-5-14(22)20-6-7-21(15(23)19(2)3)12-9-26(24,25)8-11(12)20/h11-12H,4-9H2,1-3H3,(H,16,17,18)/t11-,12+/m0/s1
• InChIKey: AOZVXBNNZAVNCE-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N,N-dimethyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-N,N-dimethyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-N,N-dimethyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9939535
• LogD (pH = 7.4): -2.000927
• Log P: -1.9931552
• Molar Refractivity: 94.2271 cm^3
• Polarizability: 36.580128 Å^3
• Polar Surface Area: 119.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.54
• LOG S: -2.0
• Polar Surface Area: 119.57 Å^2
• Rotatable Bonds: 3