(4aS,7aR)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 622658
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)CC)CC2)CS(=O)(=O)C3)[nH]nc(c1C)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C16H24N4O4S/c1-4-11-10(3)15(18-17-11)16(22)20-7-6-19(14(21)5-2)12-8-25(23,24)9-13(12)20/h12-13H,4-9H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
• InChIKey: IPAWUYVPVUOUNS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 11.680349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60492116
• LogD (pH = 7.4): -0.6048322
• Log P: -0.6048085
• 摩尔折射率: 92.6447 cm^3
• 极化性: 35.97513 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.32
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3