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

• ChemBase编号: 390696
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)C3CC3)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H20N4O4S/c1-9(20)18-4-5-19(14-8-24(22,23)7-13(14)18)15(21)12-6-11(16-17-12)10-2-3-10/h6,10,13-14H,2-5,7-8H2,1H3,(H,16,17)/t13-,14+/m1/s1
• InChIKey: YKNVNVHAJSSGML-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.679812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7396221
• LogD (pH = 7.4): -1.741725
• Log P: -1.7395054
• 摩尔折射率: 85.7489 cm^3
• 极化性: 33.515728 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: -1.96
• LOG S: -1.41
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 2