(4aS,7aR)-1-(morpholine-4-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 572887
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCOCC3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)N1CCOCC1
• InChI: InChI=1S/C15H21N5O4S/c21-15(18-6-8-24-9-7-18)20-5-4-19(14-16-2-1-3-17-14)12-10-25(22,23)11-13(12)20/h1-3,12-13H,4-11H2/t12-,13+/m1/s1
• InChIKey: GPHLNQRWJIWFPI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(morpholine-4-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(morpholine-4-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(morpholin-4-ylcarbonyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4160397
• LogD (pH = 7.4): -1.4142466
• Log P: -1.4142237
• 摩尔折射率: 89.905 cm^3
• 极化性: 35.12232 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.88
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 1