(4aS,7aR)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 406446
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3cnccc3)CCN2Cc2c(n(nc2)C)C)C1
• Canonical SMILES: Cn1ncc(c1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O2S/c1-14-16(9-20-21(14)2)11-23-7-6-22(10-15-4-3-5-19-8-15)17-12-26(24,25)13-18(17)23/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: XAGFREBWTNKGFC-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7831191
• LogD (pH = 7.4): -0.33421192
• Log P: -0.3241248
• 摩尔折射率: 112.1018 cm^3
• 极化性: 39.86269 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -1.14
• LOG S: 0.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4