(4aS,7aR)-1-(1H-imidazol-2-ylmethyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 612335
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ncc[nH]3)CCN2Cc2cnccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1cccnc1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H21N5O2S/c22-24(23)11-14-15(12-24)21(10-16-18-4-5-19-16)7-6-20(14)9-13-2-1-3-17-8-13/h1-5,8,14-15H,6-7,9-12H2,(H,18,19)/t14-,15+/m1/s1
• InChIKey: YQKJPFFSQVKHQH-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8131865
• LogD (pH = 7.4): -1.0261365
• Log P: -0.9968498
• 摩尔折射率: 90.3305 cm^3
• 极化性: 36.35244 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -1.04
• LOG S: 0.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4