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

• ChemBase编号: 580964
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ccc3)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Cn1cccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C16H19N5O3S/c1-19-7-2-4-12(19)15(22)20-8-9-21(16-17-5-3-6-18-16)14-11-25(23,24)10-13(14)20/h2-7,13-14H,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: HCIWADQXVQNFLD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-methylpyrrole-2-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-pyrrol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.23361011
• LogD (pH = 7.4): -0.23181698
• Log P: -0.23179406
• 摩尔折射率: 92.5639 cm^3
• 极化性: 35.439705 Å^3
• 极化表面积: 88.4 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: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.33
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 2