(4aR,7aS)-1-propanoyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 659771
• 分子式: C17H22N6O3S
• 平均质量: 390.45998
• 单一同位素质量: 390.14740959
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1ccc(c2nn[nH]n2)cc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H22N6O3S/c1-2-16(24)23-8-7-22(14-10-27(25,26)11-15(14)23)9-12-3-5-13(6-4-12)17-18-20-21-19-17/h3-6,14-15H,2,7-11H2,1H3,(H,18,19,20,21)/t14-,15+/m0/s1
• InChIKey: XRHFSTQNUAGHGN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-propanoyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-propanoyl-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-propionyl-4-[4-(2H-tetrazol-5-yl)benzyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 7.4689183
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.39447847
• LogD (pH = 7.4): 0.24894567
• Log P: 0.50766027
• 摩尔折射率: 111.8533 cm^3
• 极化性: 39.57457 Å^3
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.52
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 4