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

• ChemBase编号: 455190
• 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(Cc3cn(nc3)CC)CCN2CC2CC2)C1
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H26N4O2S/c1-2-20-10-14(7-17-20)9-19-6-5-18(8-13-3-4-13)15-11-23(21,22)12-16(15)19/h7,10,13,15-16H,2-6,8-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: XQMUJDUORBMBLN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-ethyl-1H-pyrazol-4-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): -1.0344863
• LogD (pH = 7.4): 0.041550424
• Log P: 0.10689839
• 摩尔折射率: 101.187 cm^3
• 极化性: 36.04799 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: -0.27
• LOG S: -0.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5