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

• ChemBase编号: 452147
• 分子式: C13H17ClN2O4S2
• 平均质量: 364.86808
• 单一同位素质量: 364.03182671
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3sc(cc3)Cl)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C13H17ClN2O4S2/c14-12-2-1-9(21-12)5-15-3-4-16(6-13(17)18)11-8-22(19,20)7-10(11)15/h1-2,10-11H,3-8H2,(H,17,18)/t10-,11+/m0/s1
• InChIKey: UIYCNBVFIPDJNQ-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -4.66
• 极化表面积: 77.92 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.7241077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4840405
• LogD (pH = 7.4): -2.443152
• Log P: -1.426893
• 摩尔折射率: 82.5322 cm^3
• 极化性: 33.942993 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4