3-[(4aR,7aS)-4-{2-[(dimethylcarbamoyl)amino]acetyl}-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 754560
• 分子式: C14H24N4O6S
• 平均质量: 376.42856
• 单一同位素质量: 376.14165551
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC(=O)N(C)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C14H24N4O6S/c1-16(2)14(22)15-7-12(19)18-6-5-17(4-3-13(20)21)10-8-25(23,24)9-11(10)18/h10-11H,3-9H2,1-2H3,(H,15,22)(H,20,21)/t10-,11+/m1/s1
• InChIKey: MSQDKWIOZPSVAY-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9564197
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.4017253
• LogD (pH = 7.4): -6.5763164
• Log P: -5.148616
• 摩尔折射率: 87.3092 cm^3
• 极化性: 35.07701 Å^3
• 极化表面积: 127.33 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: 7
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.97
• 极化表面积: 127.33 Å^2
• 可自由旋转的化学键: 5