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

• ChemBase编号: 664244
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2CC#CCC
• Canonical SMILES: CCC#CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C14H22N2O4S/c1-2-3-4-6-15-8-9-16(7-5-14(17)18)13-11-21(19,20)10-12(13)15/h12-13H,2,5-11H2,1H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: MNRCPVYTDSZABH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-6,6-dioxo-4-(pent-2-yn-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-6,6-dioxo-4-(pent-2-yn-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-6,6-dioxido-4-pent-2-yn-1-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.002852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5486507
• LogD (pH = 7.4): -3.18258
• Log P: -2.528551
• 摩尔折射率: 79.4464 cm^3
• 极化性: 31.761967 Å^3
• 极化表面积: 77.92 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: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.77
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6