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

• ChemBase编号: 789023
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3nnnc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C15H24N6O3S/c1-12(2)3-5-19-7-8-21(14-10-25(23,24)9-13(14)19)15(22)4-6-20-11-16-17-18-20/h3,11,13-14H,4-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NCVANFLTARFRGJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(1H-tetrazol-1-yl)propanoyl]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): -1.42277
• LogD (pH = 7.4): -1.3053488
• Log P: -1.3036261
• 摩尔折射率: 106.0447 cm^3
• 极化性: 36.48753 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.22
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5