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

• ChemBase编号: 603820
• 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)c3c[nH]c(=O)cc3)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C16H17N5O4S/c22-14-3-2-11(8-19-14)15(23)20-6-7-21(16-17-4-1-5-18-16)13-10-26(24,25)9-12(13)20/h1-5,8,12-13H,6-7,9-10H2,(H,19,22)/t12-,13+/m0/s1
• InChIKey: RZOAWXHWCDSYPP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(6-oxo-1H-pyridine-3-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587029
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6360887
• LogD (pH = 7.4): -1.6345413
• Log P: -1.6342683
• 摩尔折射率: 93.7612 cm^3
• 极化性: 35.840164 Å^3
• 极化表面积: 112.57 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: 6
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.98
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 2