3-[(4aR,7aS)-6,6-dioxo-4-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 686948
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C16H26N4O4S/c1-2-5-19-7-4-17-15(19)10-20-9-8-18(6-3-16(21)22)13-11-25(23,24)12-14(13)20/h4,7,13-14H,2-3,5-6,8-12H2,1H3,(H,21,22)/t13-,14+/m1/s1
• InChIKey: OKLBCIRDGSLVDF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.824856
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8191912
• LogD (pH = 7.4): -3.3036084
• Log P: -2.6619494
• 摩尔折射率: 92.8281 cm^3
• 极化性: 37.35927 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.94
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7