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

• ChemBase编号: 707770
• 分子式: C17H22N6O3S
• 平均质量: 390.45998
• 单一同位素质量: 390.14740959
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CCCn2cncc2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)CCCn1cncc1
• InChI: InChI=1S/C17H22N6O3S/c24-16(3-1-7-21-8-6-18-13-21)22-9-10-23(17-19-4-2-5-20-17)15-12-27(25,26)11-14(15)22/h2,4-6,8,13-15H,1,3,7,9-12H2/t14-,15+/m0/s1
• InChIKey: YWJDRRRVNKBZIG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5387555
• LogD (pH = 7.4): -1.0727961
• Log P: -1.0040749
• 摩尔折射率: 99.1652 cm^3
• 极化性: 38.526466 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.2
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5