3-[(4aR,7aS)-4-[(5-ethylpyridin-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 636584
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C17H25N3O4S/c1-2-13-3-4-14(18-9-13)10-20-8-7-19(6-5-17(21)22)15-11-25(23,24)12-16(15)20/h3-4,9,15-16H,2,5-8,10-12H2,1H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: WSLJHXZCMVMMCH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8071737
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4860327
• LogD (pH = 7.4): -3.1801672
• Log P: -2.5124
• 摩尔折射率: 93.3401 cm^3
• 极化性: 37.774086 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.35
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6