(4aS,7aR)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 383364
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)CCC)CCN2Cc2ncccc2)C1
• Canonical SMILES: CCCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C19H27N5O2S/c1-2-8-22-9-7-21-19(22)13-24-11-10-23(12-16-5-3-4-6-20-16)17-14-27(25,26)15-18(17)24/h3-7,9,17-18H,2,8,10-15H2,1H3/t17-,18+/m1/s1
• InChIKey: VRIGOINLTQVVGB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(1-propylimidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(2-pyridinylmethyl)octahydrothieno[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): -0.40914792
• LogD (pH = 7.4): 0.1694913
• Log P: 0.18762854
• 摩尔折射率: 103.9776 cm^3
• 极化性: 41.786587 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: 0.04
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6