(4aR,7aS)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 689887
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCN(Cc4occc4)CC3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H25N3O4S/c21-17(20-8-5-18-15-11-25(22,23)12-16(15)20)13-3-6-19(7-4-13)10-14-2-1-9-24-14/h1-2,9,13,15-16,18H,3-8,10-12H2/t15-,16+/m0/s1
• InChIKey: LZBLJZUAWIVZKG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.146963
• LogD (pH = 7.4): -1.1957035
• Log P: -1.067628
• 摩尔折射率: 92.6867 cm^3
• 极化性: 37.43798 Å^3
• 极化表面积: 82.86 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: 1
• Log P: -0.23
• LOG S: -2.99
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3