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

• ChemBase编号: 773106
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C)CC2)CS(=O)(=O)C3)n[nH]c2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C17H20N4O4S/c1-10-3-4-13-12(7-10)16(19-18-13)17(23)21-6-5-20(11(2)22)14-8-26(24,25)9-15(14)21/h3-4,7,14-15H,5-6,8-9H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: PJUCGKZKAVCBTB-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.380773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6525293
• LogD (pH = 7.4): -0.6529659
• Log P: -0.65252334
• 摩尔折射率: 94.8776 cm^3
• 极化性: 37.95836 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.36
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 1