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

• ChemBase编号: 511238
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)O)CC#CCC
• Canonical SMILES: CCC#CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C13H20N2O4S/c1-2-3-4-5-14-6-7-15(8-13(16)17)12-10-20(18,19)9-11(12)14/h11-12H,2,5-10H2,1H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: UZWFBFMJAGRLMV-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.95440304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7764585
• LogD (pH = 7.4): -3.3920557
• Log P: -2.7528331
• 摩尔折射率: 74.747 cm^3
• 极化性: 29.93246 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -3.99
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5