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

• ChemBase编号: 422793
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O4S/c1-20(2)19(23)22-12-11-21(16-13-27(24,25)14-17(16)22)10-6-8-15-7-4-5-9-18(15)26-3/h4-9,16-17H,10-14H2,1-3H3/b8-6+/t16-,17+/m0/s1
• InChIKey: PIOJROAOXCOZKR-AAAWEMBMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30613095
• LogD (pH = 7.4): 0.33422822
• Log P: 0.33459845
• 摩尔折射率: 105.1161 cm^3
• 极化性: 41.38736 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.54
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4