(4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-N-pentyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 842246
• Molecular Formular: C16H30N4O4S
• Molecular Mass: 374.4988
• Monoisotopic Mass: 374.19877646
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCCCC)CCN([C@@H]2C1)CC(=O)N(C)C
• Canonical SMILES: CCCCCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C16H30N4O4S/c1-4-5-6-7-17-16(22)20-9-8-19(10-15(21)18(2)3)13-11-25(23,24)12-14(13)20/h13-14H,4-12H2,1-3H3,(H,17,22)/t13-,14+/m1/s1
• InChIKey: VMQKDUPGSHRRRL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-N-pentyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aS,7aR)-4-[(dimethylcarbamoyl)methyl]-6,6-dioxo-N-pentyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aS*,7aR*)-4-[2-(dimethylamino)-2-oxoethyl]-N-pentylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.100645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1878651
• LogD (pH = 7.4): -1.1790482
• Log P: -1.1789347
• Molar Refractivity: 94.9998 cm^3
• Polarizability: 38.07743 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -2.7
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 6