(4aR,7aS)-1-(2-methoxyethyl)-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 331541
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2C/C=C/c1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O4S/c1-24-13-12-21-11-10-20(18-14-26(22,23)15-19(18)21)9-3-4-16-5-7-17(25-2)8-6-16/h3-8,18-19H,9-15H2,1-2H3/b4-3+/t18-,19+/m0/s1
• InChIKey: WNOQUPYOCTVHJQ-CZHQAMEJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-[(2E)-3-(4-methoxyphenyl)prop-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): 0.21587881
• LogD (pH = 7.4): 0.92356396
• Log P: 0.946922
• 摩尔折射率: 103.4183 cm^3
• 极化性: 41.240616 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.57
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7