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

• ChemBase编号: 768242
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(n[nH]3)C(C)C)CCN2C(=O)C(C)C)C1
• Canonical SMILES: CC(C(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C17H26N4O4S/c1-10(2)12-7-13(19-18-12)17(23)21-6-5-20(16(22)11(3)4)14-8-26(24,25)9-15(14)21/h7,10-11,14-15H,5-6,8-9H2,1-4H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: QXUFZAOZAZHLBP-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.032383427
• LogD (pH = 7.4): -0.034304313
• Log P: -0.03225736
• 摩尔折射率: 96.7525 cm^3
• 极化性: 37.873966 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: -0.79
• LOG S: -2.62
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3