propan-2-yl (4aS,7aR)-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 743346
• 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)c3ncccc3)CCN([C@H]2C1)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C16H21N3O5S/c1-11(2)24-16(21)19-8-7-18(13-9-25(22,23)10-14(13)19)15(20)12-5-3-4-6-17-12/h3-6,11,13-14H,7-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NRUNKMZIGRYJRT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (4aS,7aR)-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: isopropyl (4aS,7aR)-6,6-dioxo-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: isopropyl (4aS*,7aR*)-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31402
• LogD (pH = 7.4): -0.31400508
• Log P: -0.31400487
• 摩尔折射率: 88.4554 cm^3
• 极化性: 35.4423 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.5
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 3