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

• ChemBase编号: 456658
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c[nH]cc3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)c1c[nH]cc1
• InChI: InChI=1S/C15H17N5O3S/c21-14(11-2-5-16-8-11)19-6-7-20(15-17-3-1-4-18-15)13-10-24(22,23)9-12(13)19/h1-5,8,12-13,16H,6-7,9-10H2/t12-,13+/m0/s1
• InChIKey: WVGSMCRPPYMENP-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3772873
• LogD (pH = 7.4): -0.37549418
• Log P: -0.37547126
• 摩尔折射率: 87.7897 cm^3
• 极化性: 33.688755 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.15
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 2