(4aS,7aR)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 438712
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C(C)C)CC2)CS(=O)(=O)C3)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-5-12-11(4)15(19-18-12)17(23)21-7-6-20(16(22)10(2)3)13-8-26(24,25)9-14(13)21/h10,13-14H,5-9H2,1-4H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: INDUEGMJIZEAAP-KGLIPLIRSA-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-(2-methylpropanoyl)-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-(2-methylpropanoyl)-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-isobutyryloctahydrothieno[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): -0.061935145
• LogD (pH = 7.4): -0.061845884
• Log P: -0.06182225
• 摩尔折射率: 97.2192 cm^3
• 极化性: 37.801327 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: -0.68
• LOG S: -2.72
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3