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

• ChemBase编号: 863761
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]ccc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)c1ccc[nH]1
• InChI: InChI=1S/C17H20N4O3S/c22-17(14-4-2-6-19-14)21-8-7-20(10-13-3-1-5-18-9-13)15-11-25(23,24)12-16(15)21/h1-6,9,15-16,19H,7-8,10-12H2/t15-,16+/m1/s1
• InChIKey: GOIXMWWNHJHOKB-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63460964
• LogD (pH = 7.4): -0.5955863
• Log P: -0.5950653
• 摩尔折射率: 93.0141 cm^3
• 极化性: 36.739605 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: -2.02
• LOG S: -0.11
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3