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

• ChemBase编号: 324456
• 分子式: C19H26FN3O3S
• 平均质量: 395.4914432
• 单一同位素质量: 395.16789093
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C=C/c1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN3O3S/c1-21(2)12-19(24)23-11-10-22(17-13-27(25,26)14-18(17)23)9-3-4-15-5-7-16(20)8-6-15/h3-8,17-18H,9-14H2,1-2H3/b4-3+/t17-,18+/m0/s1
• InChIKey: IQSFCEQXOWLNHN-UYLIBMQOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3111096
• LogD (pH = 7.4): 0.39093697
• Log P: 0.41266355
• 摩尔折射率: 103.8282 cm^3
• 极化性: 40.76719 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.14
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5