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

• ChemBase编号: 785354
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N5O3S/c22-16(13-3-5-18-19-13)21-7-6-20(9-12-2-1-4-17-8-12)14-10-25(23,24)11-15(14)21/h1-5,8,14-15H,6-7,9-11H2,(H,18,19)/t14-,15+/m1/s1
• InChIKey: LAKJCOHWXHTLGE-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.285412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9349592
• LogD (pH = 7.4): -0.9058684
• Log P: -0.9049162
• 摩尔折射率: 91.6932 cm^3
• 极化性: 35.880135 Å^3
• 极化表面积: 99.26 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: -2.28
• LOG S: 0.1
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3