2-[(4aR,7aS)-6,6-dioxo-4-[3-(pyridin-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 373008
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cnccc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C16H21N3O5S/c20-15(4-3-12-2-1-5-17-8-12)19-7-6-18(9-16(21)22)13-10-25(23,24)11-14(13)19/h1-2,5,8,13-14H,3-4,6-7,9-11H2,(H,21,22)/t13-,14+/m1/s1
• InChIKey: SPRZWOASIAVCAX-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.99331033
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3410077
• LogD (pH = 7.4): -4.5817533
• Log P: -3.32978
• 摩尔折射率: 88.5022 cm^3
• 极化性: 35.76872 Å^3
• 极化表面积: 107.88 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: 1
• Log P: -0.1
• LOG S: -3.87
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 5