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

• ChemBase编号: 476430
• 分子式: C16H26N6O3S
• 平均质量: 382.48104
• 单一同位素质量: 382.17870972
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCn3nnnc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C16H26N6O3S/c1-13(2)5-7-20-8-9-22(15-11-26(24,25)10-14(15)20)16(23)4-3-6-21-12-17-18-19-21/h5,12,14-15H,3-4,6-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: WLXJRJBAMSBIHX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-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-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[4-(1H-tetrazol-1-yl)butanoyl]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): -1.1341091
• LogD (pH = 7.4): -1.0166875
• Log P: -1.0149649
• 摩尔折射率: 110.7997 cm^3
• 极化性: 38.316105 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.51
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 6