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

• ChemBase编号: 685443
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCCCCC3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C1CCCCCC1
• InChI: InChI=1S/C19H30N4O3S/c1-14-16(21-13-20-14)10-22-8-9-23(18-12-27(25,26)11-17(18)22)19(24)15-6-4-2-3-5-7-15/h13,15,17-18H,2-12H2,1H3,(H,20,21)/t17-,18+/m1/s1
• InChIKey: IWWAFWCWILIVGV-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5040117
• LogD (pH = 7.4): 0.21448547
• Log P: 0.2595196
• 摩尔折射率: 103.0912 cm^3
• 极化性: 41.28778 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.18
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3