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

• ChemBase编号: 764907
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)NC)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C16H22N4O5S/c1-17-14-8-11(2-4-18-14)16(23)20-7-6-19(5-3-15(21)22)12-9-26(24,25)10-13(12)20/h2,4,8,12-13H,3,5-7,9-10H2,1H3,(H,17,18)(H,21,22)/t12-,13+/m1/s1
• InChIKey: XBZJYGJOROBBIK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-[2-(methylamino)pyridine-4-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)pyridine-4-carbonyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-[2-(methylamino)isonicotinoyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.72838
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.7484264
• LogD (pH = 7.4): -4.888892
• Log P: -3.6523857
• 摩尔折射率: 95.0565 cm^3
• 极化性: 36.730534 Å^3
• 极化表面积: 119.91 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: -1.05
• LOG S: -2.4
• 极化表面积: 119.91 Å^2
• 可自由旋转的化学键: 5