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

• ChemBase编号: 350247
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1nc(nn1C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc(nn1C)C)C
• InChI: InChI=1S/C16H27N5O2S/c1-12(2)5-6-20-7-8-21(9-16-17-13(3)18-19(16)4)15-11-24(22,23)10-14(15)20/h5,14-15H,6-11H2,1-4H3/t14-,15+/m1/s1
• InChIKey: AKHACAUSHPTDQE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-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-[(dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methylbut-2-en-1-yl)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): -0.1897095
• LogD (pH = 7.4): 0.27906233
• Log P: 0.2899602
• 摩尔折射率: 106.7401 cm^3
• 极化性: 37.422863 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: 0.78
• LOG S: -1.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4