2-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 387786
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(CC(=O)N(CC=C)CC=C)CCN[C@H]2C1
• Canonical SMILES: C=CCN(C(=O)CN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)CC=C
• InChI: InChI=1S/C14H23N3O3S/c1-3-6-16(7-4-2)14(18)9-17-8-5-15-12-10-21(19,20)11-13(12)17/h3-4,12-13,15H,1-2,5-11H2/t12-,13+/m0/s1
• InChIKey: OEQOJXWDRFTCHR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7231393
• LogD (pH = 7.4): -1.2147343
• Log P: -0.98497546
• 摩尔折射率: 81.7113 cm^3
• 极化性: 33.03011 Å^3
• 极化表面积: 69.72 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: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.86
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6