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

• ChemBase编号: 441160
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(ccc3)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H19N5O3S/c1-12-4-2-5-13(20-12)16(23)21-8-9-22(17-18-6-3-7-19-17)15-11-26(24,25)10-14(15)21/h2-7,14-15H,8-11H2,1H3/t14-,15+/m0/s1
• InChIKey: VGZKEOJSAYGEHZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(6-methylpyridine-2-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(6-methylpyridine-2-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(6-methylpyridin-2-yl)carbonyl]-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): -0.15770783
• LogD (pH = 7.4): -0.15583128
• Log P: -0.1558073
• 摩尔折射率: 95.0935 cm^3
• 极化性: 36.829025 Å^3
• 极化表面积: 96.36 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: 0
• Log P: 0.01
• LOG S: -3.24
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2