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

• ChemBase编号: 509811
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCOCC3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)C1CCOCC1
• InChI: InChI=1S/C18H25N3O4S/c22-18(15-3-9-25-10-4-15)21-8-7-20(11-14-1-5-19-6-2-14)16-12-26(23,24)13-17(16)21/h1-2,5-6,15-17H,3-4,7-13H2/t16-,17+/m1/s1
• InChIKey: XQIDXTZKRAKSJV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(4-pyridinylmethyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.093306
• LogD (pH = 7.4): -1.0290024
• Log P: -1.0281192
• 摩尔折射率: 96.458 cm^3
• 极化性: 38.832245 Å^3
• 极化表面积: 79.81 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: -0.75
• LOG S: -1.34
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 3