(4aR,7aS)-1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 717112
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(Cc3c(cc(cc3)OCC=C)OCC=C)CCN[C@H]2C1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C19H26N2O4S/c1-3-9-24-16-6-5-15(19(11-16)25-10-4-2)12-21-8-7-20-17-13-26(22,23)14-18(17)21/h3-6,11,17-18,20H,1-2,7-10,12-14H2/t17-,18+/m0/s1
• InChIKey: XHANBGFZCJJGEE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[2,4-bis(allyloxy)benzyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71554404
• LogD (pH = 7.4): 0.9272396
• Log P: 1.3057623
• 摩尔折射率: 101.5501 cm^3
• 极化性: 40.905888 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.68
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8