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

• ChemBase编号: 565165
• 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(Cc3nc(on3)C)CCN2Cc2cnccc2)C1
• Canonical SMILES: Cc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C16H21N5O3S/c1-12-18-16(19-24-12)9-21-6-5-20(8-13-3-2-4-17-7-13)14-10-25(22,23)11-15(14)21/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: CSAHRKRFTZGYJX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-methyl-1,2,4-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-1,2,4-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): -0.6114409
• LogD (pH = 7.4): -0.4454892
• Log P: -0.44290665
• 摩尔折射率: 92.6162 cm^3
• 极化性: 36.457985 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: -0.9
• LOG S: 0.44
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4