(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylamino)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 500406
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CNCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C14H23N5O3S/c1-10-11(17-9-16-10)6-18-3-4-19(14(20)5-15-2)13-8-23(21,22)7-12(13)18/h9,12-13,15H,3-8H2,1-2H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: BQGBJPLZHIOTLC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylamino)acetyl]-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-[2-(methylamino)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-methyl-2-[(4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.055384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.426417
• LogD (pH = 7.4): -4.0707574
• Log P: -2.7901008
• 摩尔折射率: 85.4223 cm^3
• 极化性: 34.370705 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -1.84
• LOG S: -1.43
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4