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

• ChemBase编号: 376078
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H24N4O4S/c1-10(2)6-15(21)19-4-5-20(14-9-25(23,24)8-13(14)19)16(22)12-7-11(3)17-18-12/h7,10,13-14H,4-6,8-9H2,1-3H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: JXTCCVLLDDUJKN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methyl-2H-pyrazole-3-carbonyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-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): -1.0873605
• LogD (pH = 7.4): -1.0887153
• Log P: -1.087178
• 摩尔折射率: 92.1262 cm^3
• 极化性: 36.048088 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: -1.14
• LOG S: -2.22
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3