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

• ChemBase编号: 709907
• 分子式: C15H21N5O5S
• 平均质量: 383.42274
• 单一同位素质量: 383.1263398
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)NC)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C15H21N5O5S/c1-16-15-17-6-10(7-18-15)14(23)20-5-4-19(3-2-13(21)22)11-8-26(24,25)9-12(11)20/h6-7,11-12H,2-5,8-9H2,1H3,(H,21,22)(H,16,17,18)/t11-,12+/m1/s1
• InChIKey: NSEMXYRLQVLBOI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-[2-(methylamino)pyrimidine-5-carbonyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-4-[2-(methylamino)pyrimidine-5-carbonyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.6740956
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -4.5548024
• LogD (pH = 7.4): -5.594001
• Log P: -4.1615844
• 摩尔折射率: 93.5102 cm^3
• 极化性: 35.902023 Å^3
• 极化表面积: 132.8 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: 8
• 质子供体: 2
• Log P: -2.49
• LOG S: -1.18
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 5