(4aS,7aR)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 789718
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3cnccc3)CCN2Cc2nonc2C)C1
• Canonical SMILES: Cc1nonc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C16H21N5O3S/c1-12-14(19-24-18-12)9-21-6-5-20(8-13-3-2-4-17-7-13)15-10-25(22,23)11-16(15)21/h2-4,7,15-16H,5-6,8-11H2,1H3/t15-,16+/m1/s1
• InChIKey: NYFSOKODLAAPNY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3109539
• LogD (pH = 7.4): -1.1523032
• Log P: -1.1498588
• 摩尔折射率: 92.4886 cm^3
• 极化性: 36.461708 Å^3
• 极化表面积: 92.43 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: 8
• 质子供体: 0
• Log P: -1.56
• LOG S: 0.44
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4