3-[(4aR,7aS)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 677565
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C17H28N4O4S/c1-3-5-21-13(2)14(9-18-21)10-20-8-7-19(6-4-17(22)23)15-11-26(24,25)12-16(15)20/h9,15-16H,3-8,10-12H2,1-2H3,(H,22,23)/t15-,16+/m1/s1
• InChIKey: DBURFCHZLMVRCE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.0535858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8359134
• LogD (pH = 7.4): -3.4899137
• Log P: -2.812944
• 摩尔折射率: 109.7027 cm^3
• 极化性: 39.107132 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.37
• LOG S: -3.76
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7