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

• ChemBase编号: 374101
• 分子式: C15H25N3O6S
• 平均质量: 375.4405
• 单一同位素质量: 375.14640654
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2CC(=O)N1CCOCC1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C15H25N3O6S/c19-14(17-5-7-24-8-6-17)9-18-4-3-16(2-1-15(20)21)12-10-25(22,23)11-13(12)18/h12-13H,1-11H2,(H,20,21)/t12-,13+/m1/s1
• InChIKey: UKQVLNCXIWLHEF-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9421704
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -5.03691
• LogD (pH = 7.4): -5.889404
• Log P: -4.9788237
• 摩尔折射率: 88.5391 cm^3
• 极化性: 35.992523 Å^3
• 极化表面积: 107.46 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: 1
• Log P: -1.29
• LOG S: -2.15
• 极化表面积: 107.46 Å^2
• 可自由旋转的化学键: 5