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

• ChemBase编号: 857268
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C)C1CCC1
• InChI: InChI=1S/C16H22N4O4S/c1-10-7-12(18-17-10)16(22)20-6-5-19(15(21)11-3-2-4-11)13-8-25(23,24)9-14(13)20/h7,11,13-14H,2-6,8-9H2,1H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: MMULXHIHEMOHPY-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2951195
• LogD (pH = 7.4): -1.2964741
• Log P: -1.2949368
• 摩尔折射率: 90.3499 cm^3
• 极化性: 35.33945 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.8
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2