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

• ChemBase编号: 434729
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)OC(C)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: CC(OC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)C
• InChI: InChI=1S/C16H23N3O4S/c1-12(2)23-16(20)19-7-6-18(9-13-4-3-5-17-8-13)14-10-24(21,22)11-15(14)19/h3-5,8,12,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: LMLQOHXFMFZOEC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: isopropyl (4aS,7aR)-6,6-dioxo-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: isopropyl (4aS*,7aR*)-4-(3-pyridinylmethyl)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): -0.09366914
• LogD (pH = 7.4): -0.056939777
• Log P: -0.056450866
• 摩尔折射率: 88.4983 cm^3
• 极化性: 35.884064 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -0.84
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4