(4aS,7aR)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 682724
• Molecular Formular: C16H24N4O3S2
• Molecular Mass: 384.51676
• Monoisotopic Mass: 384.12898265
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(sc3)NC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C16H24N4O3S2/c1-11(2)4-5-19-6-7-20(14-10-25(22,23)9-13(14)19)15(21)12-8-24-16(17-3)18-12/h4,8,13-14H,5-7,9-10H2,1-3H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: ZZHVFEZQXGSEDH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: N-methyl-4-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207077
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4015748
• LogD (pH = 7.4): 0.4603627
• Log P: 0.46116608
• Molar Refractivity: 99.5438 cm^3
• Polarizability: 38.272694 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -3.3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4