(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 512956
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnccc3)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1nc[nH]c1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O2S/c1-13-15(20-12-19-13)9-22-6-5-21(8-14-3-2-4-18-7-14)16-10-25(23,24)11-17(16)22/h2-4,7,12,16-17H,5-6,8-11H2,1H3,(H,19,20)/t16-,17+/m0/s1
• InChIKey: DQWGXZWIUWPYQN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0031452
• LogD (pH = 7.4): -1.0700159
• Log P: -1.0186449
• 摩尔折射率: 95.4725 cm^3
• 极化性: 38.11413 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.46
• LOG S: 0.44
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4