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

• ChemBase编号: 410955
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)[C@@H]3CC[C@@H](CC3)O)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H24N4O4S/c22-13-4-2-12(3-5-13)16(23)20-8-9-21(17-18-6-1-7-19-17)15-11-26(24,25)10-14(15)20/h1,6-7,12-15,22H,2-5,8-11H2/t12-,13+,14-,15+/m0/s1
• InChIKey: FGSGBIMUFDNXSW-LJISPDSOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.58456445
• LogD (pH = 7.4): -0.58276904
• Log P: -0.5827461
• 摩尔折射率: 95.2321 cm^3
• 极化性: 37.543827 Å^3
• 极化表面积: 103.7 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: 0.08
• LOG S: -3.35
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 2