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

• ChemBase编号: 752441
• 分子式: C14H19ClN2O4S2
• 平均质量: 378.89466
• 单一同位素质量: 378.04747678
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1sc(cc1)Cl
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H19ClN2O4S2/c15-13-2-1-10(22-13)7-17-6-5-16(4-3-14(18)19)11-8-23(20,21)9-12(11)17/h1-2,11-12H,3-9H2,(H,18,19)/t11-,12+/m1/s1
• InChIKey: ZIKWPHBXSAHFBR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-[(5-chlorothiophen-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-chlorothiophen-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-chloro-2-thienyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.491869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2174717
• LogD (pH = 7.4): -2.2008338
• Log P: -1.1688657
• 摩尔折射率: 87.2316 cm^3
• 极化性: 35.76436 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: 0.48
• LOG S: -4.44
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5