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

• ChemBase编号: 742844
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H17N5O4S/c22-13-3-1-4-17-14(13)15(23)20-7-8-21(16-18-5-2-6-19-16)12-10-26(24,25)9-11(12)20/h1-6,11-12,22H,7-10H2/t11-,12+/m0/s1
• InChIKey: VMRVGHSHGLLVEA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• 摩尔折射率: 92.4829 cm^3
• 极化性: 35.733433 Å^3
• 极化表面积: 116.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.51558
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.05329113
• LogD (pH = 7.4): -0.18053716
• Log P: 0.059257213

Provided by Chembridge

• 极化表面积: 116.59 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 7
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.42