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

• ChemBase编号: 712644
• 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(Cc3c(nn(c3)C)C)CCN2CC2CC2)C1
• Canonical SMILES: Cn1nc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C
• InChI: InChI=1S/C16H26N4O2S/c1-12-14(8-18(2)17-12)9-20-6-5-19(7-13-3-4-13)15-10-23(21,22)11-16(15)20/h8,13,15-16H,3-7,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: PFIRWRMZBPKBIB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1,3-dimethyl-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-[(1,3-dimethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1,3-dimethyl-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): -1.2737267
• LogD (pH = 7.4): -0.18595581
• Log P: -0.11853939
• 摩尔折射率: 101.0299 cm^3
• 极化性: 35.96955 Å^3
• 极化表面积: 58.44 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -0.37
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4