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

• ChemBase编号: 786075
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(ccn3)CC)CCN2CC2CC2)C1
• Canonical SMILES: CCn1ccnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H26N4O2S/c1-2-18-6-5-17-16(18)10-20-8-7-19(9-13-3-4-13)14-11-23(21,22)12-15(14)20/h5-6,13-15H,2-4,7-12H2,1H3/t14-,15+/m1/s1
• InChIKey: DECKGAVKBOXSHG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-ethylimidazol-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6125232
• LogD (pH = 7.4): -0.21326728
• Log P: -0.14258917
• 摩尔折射率: 89.4621 cm^3
• 极化性: 36.055344 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5