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

• ChemBase编号: 457874
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3nonc3C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C16H24N4O4S/c1-11(2)4-5-19-6-7-20(15-10-25(22,23)9-14(15)19)16(21)8-13-12(3)17-24-18-13/h4,14-15H,5-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: DARCYDNQKHQDBS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-4-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]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): -0.7427147
• LogD (pH = 7.4): -0.6555072
• Log P: -0.654274
• 摩尔折射率: 93.6818 cm^3
• 极化性: 36.456722 Å^3
• 极化表面积: 96.61 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: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.39
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4